ChemSpider 2D Image | MFCD00003292 | C2H3DO2

MFCD00003292

  • Molecular FormulaC2H3DO2
  • Average mass61.058 Da
  • Monoisotopic mass61.027405 Da
  • ChemSpider ID2341473

  • Non-standard isotope - Non-standard isotope

More details:

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

(2H)Formiate de méthyle [French] [ACD/IUPAC Name]
23731-38-6 [RN]
Formic acid-d, methyl ester [ACD/Index Name]
Formic-d acid, methyl ester
Methyl (2H)formate [ACD/IUPAC Name]
Methyl formate-d
Methyl(2H)formiat [German] [ACD/IUPAC Name]
MFCD00003292
Formic acid methyl ester
Formic-d acid, methylester (6CI,7CI,8CI,9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

176672_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 26.0±3.0 °C at 760 mmHg
Vapour Pressure: 731.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.9±0.0 kJ/mol
Flash Point: -26.7±0.0 °C
Index of Refraction: 1.328
Molar Refractivity: 13.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.95
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.95
Polar Surface Area: 26 Å2
Polarizability: 5.3±0.5 10-24cm3
Surface Tension: 21.4±3.0 dyne/cm
Molar Volume: 65.2±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) =  -0.17
    Log Kow (Exper. database match) =  0.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  28.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -99.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  592  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -99 deg C
    BP  (exp database):  31.7 deg C
    VP  (exp database):  5.86E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.293e+005
       log Kow used: 0.03 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.3e+005 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9153e+005 mg/L
    Wat Sol (Exper. database match) =  230000.00
       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 :   2.40E-004  atm-m3/mole
   Group Method:   2.03E-004  atm-m3/mole
   Exper Database: 2.23E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.618E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (exp database)
  Log Kaw used:  -2.040  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.070
      Log Koa (experimental database):  1.750

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8931
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2067  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9901  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8776
   Biowin6 (MITI Non-Linear Model):   0.9629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9284
 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):  7.81E+004 Pa (586 mm Hg)
  Log Koa (Exp database): 1.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84E-011 
       Octanol/air (Koa) model:  1.38E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.39E-009 
       Mackay model           :  3.07E-009 
       Octanol/air (Koa) model:  1.1E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2176 E-12 cm3/molecule-sec
      Half-Life =    49.154 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.23E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.15
      Log Koc:  0.332 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.570E+001  L/mol-sec
  Kb Half-Life at pH 8:      12.266  hours  
  Kb Half-Life at pH 7:       5.111  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.03 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000223 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.825  hours
    Half-Life from Model Lake :       95.8  hours   (3.992 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.61  percent
    Total to Air:                9.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       26.6            1.13e+003    1000       
   Water     43              360          1000       
   Soil      30.3            720          1000       
   Sediment  0.0794          3.24e+003    0          
     Persistence Time: 229 hr

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