ChemSpider 2D Image | Dimethyl carbonate | C3H6O3

Dimethyl carbonate

  • Molecular FormulaC3H6O3
  • Average mass90.078 Da
  • Monoisotopic mass90.031693 Da
  • ChemSpider ID11526

More details:

Featured data source
The Merck Index Online

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

210-478-4 [EINECS]
616-38-6 [RN]
635821 [Beilstein]
Carbonate de diméthyle [French] [ACD/IUPAC Name]
Carbonic acid dimethyl ester
Carbonic acid, dimethyl ester [ACD/Index Name]
Dimethyl carbonate [ACD/IUPAC Name] [Wiki]
Dimethyl carbonate [UN1161] [Flammable liquid]
dimethyl ester
Dimethylcarbonat [German] [ACD/IUPAC Name]
More...

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

517127_ALDRICH [DBID]
AI3-14705 [DBID]
CHEBI:36596 [DBID]
D152927_ALDRICH [DBID]
HSDB 6928 [DBID]
NSC 9371 [DBID]
NSC9371 [DBID]
UN1161 [DBID]
ZINC01699944 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 90.5±0.0 °C at 760 mmHg
Vapour Pressure: 56.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.0±3.0 kJ/mol
Flash Point: 18.3±0.0 °C
Index of Refraction: 1.361
Molar Refractivity: 19.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.50
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.50
Polar Surface Area: 36 Å2
Polarizability: 7.7±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 87.9±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -120.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  56.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  3 deg C
    BP  (exp database):  90.5 deg C
    VP  (exp database):  5.54E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.859e+004
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.476E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -1.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7047
   Biowin2 (Non-Linear Model)     :   0.8494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0001  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4450
   Biowin6 (MITI Non-Linear Model):   0.4910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  7.39E+003 Pa (55.4 mm Hg)
  Log Koa (Koawin est  ): 1.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06E-010 
       Octanol/air (Koa) model:  1.64E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.47E-008 
       Mackay model           :  3.25E-008 
       Octanol/air (Koa) model:  1.32E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4352 E-12 cm3/molecule-sec
      Half-Life =    24.577 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.36E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.254
      Log Koc:  0.917 

 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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.00062 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.865  hours
    Half-Life from Model Lake :      99.93  hours   (4.164 days)

 Removal In Wastewater Treatment:
    Total removal:              22.66  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.44  percent
    Total to Air:               21.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       37.6            828          1000       
   Water     43.3            360          1000       
   Soil      19              720          1000       
   Sediment  0.0805          3.24e+003    0          
     Persistence Time: 181 hr

Click to predict properties on the Chemicalize site


Advertisement