Phenyl phosphate C18H15O4P structure – Flashcards

Flashcard maker : Darren Farr

Molecular Formula C18H15O4P
Average mass 326.283 Da
Density 1.3±0.1 g/cm3
Boiling Point 412.4±0.0 °C at 760 mmHg
Flash Point 223.9±0.0 °C
Molar Refractivity 87.7±0.3 cm3
Polarizability 34.8±0.5 10-24cm3
Surface Tension 48.4±3.0 dyne/cm
Molar Volume 257.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      50 °C TCI P0272
      48-52 °C Alfa Aesar
      50-51 °C Oxford University Chemical Safety Data (No longer updated) More details
      48-50 °C Merck Millipore 3627, 821197
      50.5 °C Jean-Claude Bradley Open Melting Point Dataset 16187, 20312
      50 °C Jean-Claude Bradley Open Melting Point Dataset 8669
      48-52 °C Alfa Aesar L08130
      48-50 °C (Literature) LabNetwork LN00199085
    • Experimental Boiling Point:

      247-250 deg C / 11 mm (447.624-451.6781 °C / 760 mmHg)
      Alfa Aesar
      776 F (413.3333 °C)
      NIOSH TC8400000
      245 °C Oxford University Chemical Safety Data (No longer updated) More details
      247-250 °C / 11 mm (447.624-451.6781 °C / 760 mmHg)
      Alfa Aesar L08130
      370 °C LabNetwork LN00199085
    • Experimental Flash Point:

      223 °C Alfa Aesar
      428 F (220 °C)
      NIOSH TC8400000
      223 °C Alfa Aesar
      223 °F (106.1111 °C)
      Alfa Aesar L08130
      435 °C LabNetwork LN00199085
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      48-50 °C J&K Scientific 246559
      50 °C TCI
      50 °C TCI P0272
  • Miscellaneous
    • Appearance:

      Colorless, crystalline powder with a phenol-like odor. NIOSH TC8400000
      colourless crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      UNK-RAT LD50 3500 mg kg-1, SCU-CAT LD50 100 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      50/53 Alfa Aesar L08130
      60-61 Alfa Aesar L08130
      9 Alfa Aesar L08130
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L08130
      H400-H410 Alfa Aesar L08130
      P273-P391-P501a Alfa Aesar L08130
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L08130
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar L08130
    • First-Aid:

      Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TC8400000
    • Exposure Routes:

      inhalation, ingestion NIOSH TC8400000
    • Symptoms:

      Minor changes in blood enzymes; in animals: muscle weakness, paralysis NIOSH TC8400000
    • Target Organs:

      Blood, peripheral nervous system NIOSH TC8400000
    • Incompatibility:

      None reported NIOSH TC8400000
    • Personal Protection:

      Skin: No recommendation Eyes: No recommendation Wash skin: No recommendation Remove: No recommendation Change: No recommendation NIOSH TC8400000
    • Exposure Limits:

      NIOSH REL : TWA 3 mg/m 3 OSHA PEL : TWA 3 mg/m 3 NIOSH TC8400000
  • Gas Chromatography
    • Retention Index (Kovats):

      2363 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 115866; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Lee):

      391.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 115866; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 – Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2366 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 3 min; Start time: 2 min; CAS no: 115866; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Boatright, W.L.; Crum, A.D., Nonpolar-volatile lipids from soy protein isolates and hexane-defatted flakes, J. Amer. Oil Chem. Soc., 74(4), 1997, 461-467.) NIST Spectra nist ri
      2363 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 115866; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Schutz, H.; Wollrab A., The significance of the retention index in toxicologic analysis II, Pharmazie in unzerer Zeit, 17(4), 1988, 97-101., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 115866; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2342.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 150 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 115866; Active phase: OV-101; Carrier gas: He; Substrate: Chromosorb 750; Data type: Normal alkane RI; Authors: LeBel, G.L.; Williams, D.T.; Benoit, F.M., Gas chromatographic determination of trialkyl/aryl phosphates in drinking water, following isolation using macroreticular resin, J. Ass. Offic. Anal. Chem, 64(4), 1981, 991-998.) NIST Spectra nist ri
      2383.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 125 C; End T: 250 C; End time: 10 min; Start time: 10 min; CAS no: 115866; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      2389.4 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 150 C; End T: 275 C; End time: 3 min; Start time: 5 min; CAS no: 115866; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      2378.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C 92 min) ^ 40 0C/min -> 60 0C ^ 4 0C/min -> 310 0C (10 min); CAS no: 115866; Active phase: SPB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Draper, W.M., Optimizing nitrogen-phosphorus detector gas chromatography for pesticide analysis, J. Agric. Food Chem., 43, 1995, 2077-2082.) NIST Spectra nist ri
    • Retention Index (Linear):

      2320 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 115866; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 – Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri
      2330 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 115866; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri
      2359 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; End T: 340 C; CAS no: 115866; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb Q; Data type: Linear RI; Authors: Messadi, D.; Vergnaud, J.-M., Quick identification and analysis of plasticizers in PVC by programmed-temperature gas chromatography using the best stationary phases, J. Appl. Polym. Sci., 24, 1979, 1215-1225.) NIST Spectra nist ri
      2392 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 115866; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 412.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 223.9±0.0 °C
Index of Refraction: 1.595
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 791.84
ACD/KOC (pH 5.5): 4134.73
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 791.84
ACD/KOC (pH 7.4): 4134.73
Polar Surface Area: 55 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 257.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 4.70
 Log Kow (Exper. database match) = 4.59
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 441.27 (Adapted Stein & Brown method)
 Melting Pt (deg C): 86.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.72E-007 (Modified Grain method)
 MP (exp database): 50.5 deg C
 BP (exp database): 245 @ 11 mm Hg deg C
 VP (exp database): 6.28E-06 mm Hg at 25 deg C
 Subcooled liquid VP: 1.12E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.034
 log Kow used: 4.59 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.9 mg/L (25 deg C)
 Exper. Ref: SAEGER,VW ET AL. (1979)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.6735 mg/L
 Wat Sol (Exper. database match) = 1.90
 Exper. Ref: SAEGER,VW ET AL. (1979)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters
 Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.98E-008 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 3.31E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.960E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.59 (exp database)
 Log Kaw used: -3.869 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.459
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2904
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6979 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.8570 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0194
 Biowin6 (MITI Non-Linear Model): 0.0187
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5862
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00149 Pa (1.12E-005 mm Hg)
 Log Koa (Koawin est ): 8.459
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00201 
 Octanol/air (Koa) model: 7.06E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0677 
 Mackay model : 0.138 
 Octanol/air (Koa) model: 0.00562 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.8423 E-12 cm3/molecule-sec
 Half-Life = 0.987 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.838 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5237
 Log Koc: 3.719 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.054 (BCF = 113.3)
 log Kow used: 4.59 (expkow database)

 Volatilization from Water:
 Henry LC: 3.31E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 321.4 hours (13.39 days)
 Half-Life from Model Lake : 3657 hours (152.4 days)

 Removal In Wastewater Treatment:
 Total removal: 60.71 percent
 Total biodegradation: 0.56 percent
 Total sludge adsorption: 60.09 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.495 23.7 1000 
 Water 13.1 900 1000 
 Soil 74.3 1.8e+003 1000 
 Sediment 12.1 8.1e+003 0 
 Persistence Time: 1.38e+003 hr




 

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