ChemSpider 2D Image | Propylene carbonate | C4H6O3

Propylene carbonate

  • Molecular FormulaC4H6O3
  • Average mass102.089 Da
  • Monoisotopic mass102.031693 Da
  • ChemSpider ID7636

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1, 3-Dioxolan-2-one, 4-methyl-
1,2-Propanediol cyclic carbonate
1,3-Dioxolan-2-one, 4-methyl- [ACD/Index Name]
108-32-7 [RN]
4-Methyl-1,3-dioxol-2-one [ACD/IUPAC Name]
4-Methyl-1,3-dioxolan-2-on [German] [ACD/IUPAC Name]
4-Methyl-1,3-dioxolan-2-one [ACD/IUPAC Name]
4-Méthyl-1,3-dioxolan-2-one [French] [ACD/IUPAC Name]
4-Methyl-2-oxo-1,3-dioxolane
Arconate 1000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

310328_ALDRICH [DBID]
414220_ALDRICH [DBID]
82227_FLUKA [DBID]
AI3-19724 [DBID]
BRN 0107913 [DBID]
HSDB 6806 [DBID]
NSC 11784 [DBID]
NSC11784 [DBID]
NSC1913 [DBID]
P52652_ALDRICH [DBID]
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  • 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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