Trimethyl phosphate C3H9O4P structure

C3H9O4P structure
Molecular Formula C3H9O4P
Average mass 140.075 Da
Density 1.2±0.1 g/cm3
Boiling Point 197.2±0.0 °C at 760 mmHg
Flash Point 83.7±38.8 °C
Molar Refractivity 28.1±0.3 cm3
Polarizability 11.1±0.5 10-24cm3
Surface Tension 29.5±3.0 dyne/cm
Molar Volume 121.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      46-22-36/38-40 Alfa Aesar A10595
      53-45 Alfa Aesar A10595
      Danger Alfa Aesar A10595
      H340-H351-H302-H315-H319 Alfa Aesar A10595
      P201-P309-P310 Alfa Aesar A10595
      Toxic/Moisture Sensitive SynQuest 6175-1-03
      WARNING: Causes CNS injury, birth defects, irritation Alfa Aesar A10595
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      906 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 512561; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Precalculation of Gas Chromatographic Retention Indices of Organic Compounds from Boiling Points of their Structural Analogues, Zh. Struct. Khim., 40(1), 1999, 121-130, In original 123-130.) NIST Spectra nist ri
      902 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 300 C; End time: 10 min; Start time: 5 min; CAS no: 512561; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Peters, R.J.D.; de Leer, E.W.B.; Versteegh, J.F.M., Identification of Halogenated Compounds Produced by Chlorination of Humic Acid in the Presence of Bromide, J. Chromatogr. A, 686, 1994, 253-261.) NIST Spectra nist ri
      894 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 280 C; Start time: 7 min; CAS no: 512561; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Spiteller, M.; Spiteller, G., Trennung und charakterisierung saurer harnbest and- teile, J. Chromatogr., 164, 1979, 253-317.) NIST Spectra nist ri
      921 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45 0C (2 min) ^ 8 0C/min -> 125 0C ^ 15 0C/min -> 280 0C; CAS no: 512561; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tsunoda, N., The sarin incidents in Japan and mass spectrometry, J. MAss Spectrom. Soc. Japan, 53(3), 2005, 157-163.) NIST Spectra nist ri
      928 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 512561; Active phase: DB-5; Data type: Normal alkane RI; Authors: Soderstrom, M.; White, E.; Abis, L.; Sliwakowski, M., Summary report of the eight meeting of the validation group for the updating of the central OPCW analytical database, 28-29 November 2000, CS-2001-2242, Verification Division S/239/2001, 2001, 14.) NIST Spectra nist ri
      930 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 512561; Active phase: DB-5; Data type: Normal alkane RI; Authors: Soderstrom, M.; White, E.; Abis, L.; Sliwakowski, M., Summary report of the eight meeting of the validation group for the updating of the central OPCW analytical database, 28-29 November 2000, CS-2001-2242, Verification Division S/239/2001, 2001, 14.) NIST Spectra nist ri
      932 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 512561; Active phase: DB-5; Data type: Normal alkane RI; Authors: Soderstrom, M.; White, E.; Abis, L.; Sliwakowski, M., Summary report of the eight meeting of the validation group for the updating of the central OPCW analytical database, 28-29 November 2000, CS-2001-2242, Verification Division S/239/2001, 2001, 14.) NIST Spectra nist ri
      936 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 512561; Active phase: DB-5; Data type: Normal alkane RI; Authors: Soderstrom, M.; White, E.; Abis, L.; Sliwakowski, M., Summary report of the eight meeting of the validation group for the updating of the central OPCW analytical database, 28-29 November 2000, CS-2001-2242, Verification Division S/239/2001, 2001, 14.) NIST Spectra nist ri
      938 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 512561; Active phase: DB-5; Data type: Normal alkane RI; Authors: Soderstrom, M.; White, E.; Abis, L.; Sliwakowski, M., Summary report of the eight meeting of the validation group for the updating of the central OPCW analytical database, 28-29 November 2000, CS-2001-2242, Verification Division S/239/2001, 2001, 14.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 197.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 83.7±38.8 °C
Index of Refraction: 1.379
Molar Refractivity: 28.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.52
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.75
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.75
Polar Surface Area: 55 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 121.3±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) = -0.60
 Log Kow (Exper. database match) = -0.65
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 174.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): -30.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.415 (Mean VP of Antoine & Grain methods)
 MP (exp database): -46 deg C
 BP (exp database): 197.2 deg C
 VP (exp database): 8.50E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.004e+005
 log Kow used: -0.65 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5e+005 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 500000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.49E-007 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 7.20E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.546E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.65 (exp database)
 Log Kaw used: -6.531 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.881
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9948
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0433 (weeks )
 Biowin4 (Primary Survey Model) : 4.1110 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4514
 Biowin6 (MITI Non-Linear Model): 0.4184
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1244
 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): 113 Pa (0.85 mm Hg)
 Log Koa (Koawin est ): 5.881
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.65E-008 
 Octanol/air (Koa) model: 1.87E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.56E-007 
 Mackay model : 2.12E-006 
 Octanol/air (Koa) model: 1.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.3640 E-12 cm3/molecule-sec
 Half-Life = 1.279 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.346 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.54E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.644
 Log Koc: 0.883 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.65 (expkow database)

 Volatilization from Water:
 Henry LC: 7.2E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 9.624E+004 hours (4010 days)
 Half-Life from Model Lake : 1.05E+006 hours (4.375E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.162 34.8 1000 
 Water 39.3 360 1000 
 Soil 60.5 720 1000 
 Sediment 0.072 3.24e+003 0 
 Persistence Time: 562 hr




 

Click to predict properties on the Chemicalize site