Propylene carbonate C4H6O3 structure

C4H6O3 structure
Molecular Formula C4H6O3
Average mass 102.089 Da
Density 1.2±0.1 g/cm3
Boiling Point 241.7±0.0 °C at 760 mmHg
Flash Point 132.2±0.0 °C
Molar Refractivity 21.9±0.3 cm3
Polarizability 8.7±0.5 10-24cm3
Surface Tension 30.0±3.0 dyne/cm
Molar Volume 87.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      875 (estimated with error: 89) NIST Spectra mainlib_227715, replib_63872
    • Retention Index (Normal Alkane):

      929 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 108327; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      932 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; CAS no: 108327; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Malamakhov, A.C., Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions’ Identification, Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, , 1987, 101-106, In original 101-106.) NIST Spectra nist ri
      1865.8 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; CAS no: 108327; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Riganakos, K.A.; Koller, W.D.; Ehlermann, D.A.E.; Bauer, B.; Kontominas, M.G., Effects of ionizing radiation on properties of monolayer and multilayer flexible food packaging materials, Radiat. Phys. Chem., 54, 1999, 527-540.) NIST Spectra nist ri
      1867.2 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; CAS no: 108327; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Riganakos, K.A.; Koller, W.D.; Ehlermann, D.A.E.; Bauer, B.; Kontominas, M.G., Effects of ionizing radiation on properties of monolayer and multilayer flexible food packaging materials, Radiat. Phys. Chem., 54, 1999, 527-540.) 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: 241.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 132.2±0.0 °C
Index of Refraction: 1.416
Molar Refractivity: 21.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.41
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.04
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.04
Polar Surface Area: 36 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 87.3±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) = 0.08
 Log Kow (Exper. database match) = -0.41
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 297.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): 19.56 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0417 (Mean VP of Antoine & Grain methods)
 MP (exp database): -48.8 deg C
 BP (exp database): 242 deg C
 VP (exp database): 4.50E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.582e+005
 log Kow used: -0.41 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.75e+005 mg/L (25 deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.7481e+005 mg/L
 Wat Sol (Exper. database match) = 175000.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.63E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.169E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.41 (exp database)
 Log Kaw used: -1.829 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.419
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6989
 Biowin2 (Non-Linear Model) : 0.8262
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9736 (weeks )
 Biowin4 (Primary Survey Model) : 3.7004 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4410
 Biowin6 (MITI Non-Linear Model): 0.4268
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6759
 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): 6 Pa (0.045 mm Hg)
 Log Koa (Koawin est ): 1.419
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5E-007 
 Octanol/air (Koa) model: 6.44E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.81E-005 
 Mackay model : 4E-005 
 Octanol/air (Koa) model: 5.15E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.7871 E-12 cm3/molecule-sec
 Half-Life = 2.824 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 33.891 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.9E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.85
 Log Koc: 1.172 

 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: -0.41 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000363 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.661 hours
 Half-Life from Model Lake : 113.7 hours (4.739 days)

 Removal In Wastewater Treatment:
 Total removal: 15.81 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.54 percent
 Total to Air: 14.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 20.3 67.8 1000 
 Water 50.6 360 1000 
 Soil 29 720 1000 
 Sediment 0.0928 3.24e+003 0 
 Persistence Time: 170 hr




 

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