ChemSpider 2D Image | 4-(Hydroxymethyl)-1,3-dioxolan-2-one | C4H6O4


  • Molecular FormulaC4H6O4
  • Average mass118.088 Da
  • Monoisotopic mass118.026611 Da
  • ChemSpider ID88417

More details:

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

1,3-Dioxolan-2-one, 4-(hydroxymethyl)- [ACD/Index Name]
213-235-0 [EINECS]
4-(Hydroxymethyl)-1,3-dioxolan-2-on [German] [ACD/IUPAC Name]
4-(Hydroxymethyl)-1,3-dioxolan-2-one [ACD/IUPAC Name]
4-(Hydroxyméthyl)-1,3-dioxolan-2-one [French] [ACD/IUPAC Name]
931-40-8 [RN]
Glycerol carbonate

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

AI3-22904 [DBID]
MFCD00085561 [DBID]
NSC60535 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 353.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.3±6.0 kJ/mol
Flash Point: 165.9±13.9 °C
Index of Refraction: 1.457
Molar Refractivity: 23.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.64
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.82
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.82
Polar Surface Area: 56 Å2
Polarizability: 9.3±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 85.9±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) =  -1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-006  (Modified Grain method)
    Subcooled liquid VP: 6.44E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.640E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.39  (KowWin est)
  Log Kaw used:  -6.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8501
   Biowin2 (Non-Linear Model)     :   0.9205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0982  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8068  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6035
   Biowin6 (MITI Non-Linear Model):   0.6586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9143
 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):  0.000859 Pa (6.44E-006 mm Hg)
  Log Koa (Koawin est  ): 4.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00349 
       Octanol/air (Koa) model:  1.84E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  1.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3427 E-12 cm3/molecule-sec
      Half-Life =     1.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.784E+004  hours   (1993 days)
    Half-Life from Model Lake :  5.22E+005  hours   (2.175E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.315           30.8         1000       
   Water     39.8            360          1000       
   Soil      59.8            720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 543 hr


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