Diallyl phthalate C14H14O4 structure

C14H14O4 structure
Molecular Formula C14H14O4
Average mass 246.259 Da
Density 1.1±0.1 g/cm3
Boiling Point 329.1±0.0 °C at 760 mmHg
Flash Point 164.8±20.7 °C
Molar Refractivity 67.8±0.3 cm3
Polarizability 26.9±0.5 10-24cm3
Surface Tension 39.2±3.0 dyne/cm
Molar Volume 221.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-50/53 Alfa Aesar B24648
      24/25-60-61 Alfa Aesar B24648
      9 Alfa Aesar B24648
      H400-H410-H302 Alfa Aesar B24648
      P273-P264-P270-P301+P312-P330-P501a Alfa Aesar B24648
      Warning Alfa Aesar B24648
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B24648
  • Gas Chromatography
    • Retention Index (Kovats):

      1818 (estimated with error: 47) NIST Spectra mainlib_228069, replib_132980, replib_158798
      1698 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 131179; 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 (Normal Alkane):

      1692 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 131179; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1712 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 131179; 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
    • Retention Index (Linear):

      1711.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 8 K/min; Start T: 100 C; End T: 290 C; CAS no: 131179; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb Q; Data type: Linear RI; Authors: Lourici, L.; Souici, M.-L.; Rebbani, N.; Messadi, D., Independent of local properties mathematical models for the calculation of retention indices in programmed temperature gas chromatography, Analusis, 27, 1999, 249-254.) NIST Spectra nist ri
      1708 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; CAS no: 131179; Active phase: SE-30; Substrate: Chromosorb Q; Data type: Linear RI; Authors: Helaimia, F.; Messadi, D., Determination of linear programmed temperature gas chromatography retention indices for some plasticizers, C.R. Acad. Sci. Ser. 2:, 309, 1989, 37-42., 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: 131179; 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
      1718 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; CAS no: 131179; Active phase: SE-30; Substrate: Chromosorb Q; Data type: Linear RI; Authors: Helaimia, F.; Messadi, D., Determination of linear programmed temperature gas chromatography retention indices for some plasticizers, C.R. Acad. Sci. Ser. 2:, 309, 1989, 37-42.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 329.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 164.8±20.7 °C
Index of Refraction: 1.524
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 176.93
ACD/KOC (pH 5.5): 1414.43
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 176.93
ACD/KOC (pH 7.4): 1414.43
Polar Surface Area: 53 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 221.4±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) = 3.36
 Log Kow (Exper. database match) = 3.23
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 309.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): 15.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00116 (Modified Grain method)
 BP (exp database): 165-167 @ 5 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 43.27
 log Kow used: 3.23 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 182 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 72.014 mg/L
 Wat Sol (Exper. database match) = 182.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.86E-007 atm-m3/mole
 Group Method: 1.17E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.687E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.23 (exp database)
 Log Kaw used: -4.802 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.032
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9787
 Biowin2 (Non-Linear Model) : 0.9995
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9354 (weeks )
 Biowin4 (Primary Survey Model) : 3.9504 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8358
 Biowin6 (MITI Non-Linear Model): 0.8605
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4089
 Ready Biodegradability Prediction: YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.155 Pa (0.00116 mm Hg)
 Log Koa (Koawin est ): 8.032
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.94E-005 
 Octanol/air (Koa) model: 2.64E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0007 
 Mackay model : 0.00155 
 Octanol/air (Koa) model: 0.00211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 55.7313 E-12 cm3/molecule-sec
 Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.303 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec
 Half-Life = 0.477 Days (at 7E11 mol/cm3)
 Half-Life = 11.460 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 429.1
 Log Koc: 2.633 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.166E-001 L/mol-sec
 Kb Half-Life at pH 8: 37.030 days 
 Kb Half-Life at pH 7: 1.014 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.787 (BCF = 61.25)
 log Kow used: 3.23 (expkow database)

 Volatilization from Water:
 Henry LC: 1.17E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 7855 hours (327.3 days)
 Half-Life from Model Lake : 8.582E+004 hours (3576 days)

 Removal In Wastewater Treatment:
 Total removal: 8.20 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 8.05 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.28 3.29 1000 
 Water 23.8 360 1000 
 Soil 75.3 720 1000 
 Sediment 0.618 3.24e+003 0 
 Persistence Time: 490 hr




 

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