ChemSpider 2D Image | MFCD00190429 | C2H3D3O

MFCD00190429

  • Molecular FormulaC2H3D3O
  • Average mass49.087 Da
  • Monoisotopic mass49.060696 Da
  • ChemSpider ID123091
  • Non-standard isotope - Non-standard isotope


More details:






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

13725-27-4 [RN]
Dimethyl ether-1,1,1-d3
Dimethyl-1,1,1-d3 Ether (gas)
Methane-d3, methoxy- [ACD/Index Name]
Methoxy(2H3)methan [German] [ACD/IUPAC Name]
Methoxy(2H3)methane [ACD/IUPAC Name]
Méthoxy(2H3)méthane [French] [ACD/IUPAC Name]
Methyl (2H3)methyl ether
MFCD00190429
1,1,1-d3-Dimethyl ether
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.7±0.1 g/cm3
Boiling Point: -29.5±3.0 °C at 760 mmHg
Vapour Pressure: 4784.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 21.5±0.0 kJ/mol
Flash Point: -85.9±5.7 °C
Index of Refraction: 1.309
Molar Refractivity: 13.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.75
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.75
Polar Surface Area: 9 Å2
Polarizability: 5.2±0.5 10-24cm3
Surface Tension: 14.0±3.0 dyne/cm
Molar Volume: 67.9±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) =  0.07
    Log Kow (Exper. database match) =  0.10
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -6.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -128.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -141.5 deg C
    BP  (exp database):  -24.8 deg C
    VP  (exp database):  4.45E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.093e+005
       log Kow used: 0.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.53e+005 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.505e+005 mg/L
    Wat Sol (Exper. database match) =  353000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-004  atm-m3/mole
   Group Method:   4.99E-004  atm-m3/mole
   Exper Database: 1.31E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.215E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (exp database)
  Log Kaw used:  -1.271  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.371
      Log Koa (experimental database):  1.370

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3783
   Biowin2 (Non-Linear Model)     :   0.2545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0887  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5774
   Biowin6 (MITI Non-Linear Model):   0.7554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4197
 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):  5.93E+005 Pa (4.45E+003 mm Hg)
  Log Koa (Exp database): 1.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E-012 
       Octanol/air (Koa) model:  5.75E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-010 
       Mackay model           :  4.04E-010 
       Octanol/air (Koa) model:  4.6E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6592 E-12 cm3/molecule-sec
      Half-Life =     6.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.358 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.94E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.292
      Log Koc:  0.111 

 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: 0.10 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00131 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      0.996  hours   (59.76 min)
    Half-Life from Model Lake :      67.78  hours   (2.824 days)

 Removal In Wastewater Treatment:
    Total removal:              36.13  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.23  percent
    Total to Air:               34.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       32.9            86.1         1000       
   Water     53.2            360          1000       
   Soil      13.8            720          1000       
   Sediment  0.0984          3.24e+003    0          
     Persistence Time: 131 hr




                    

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