ChemSpider 2D Image | (~2~H_2_)Methane | CH2D2

(2H2)Methane

  • Molecular FormulaCH2D2
  • Average mass18.055 Da
  • Monoisotopic mass18.043854 Da
  • ChemSpider ID9041530
  • Non-standard isotope - Non-standard isotope


More details:






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

(2H2)Methan [German] [ACD/IUPAC Name]
(2H2)Methane [ACD/IUPAC Name]
(2H2)Méthane [French] [ACD/IUPAC Name]
Methane-d2 [ACD/Index Name]
676-55-1 [RN]
dideuteromethane
Methane-d2

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

486841_ALDRICH [DBID]
  • Miscellaneous
    • Appearance:

      colourless gas Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Extremely flammable. Incompatible with strong oxidizingagents, halogens. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, good ventilation. Remove sources of ignitionfrom the working area. Oxford University Chemical Safety Data (No longer updated) More details

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

Density:
Boiling Point: -164.0±7.0 °C at 760 mmHg
Vapour Pressure: 205285.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 8.2±0.0 kJ/mol
Flash Point: -228.3±11.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.49
ACD/KOC (pH 5.5): 85.12
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.49
ACD/KOC (pH 7.4): 85.12
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.78
    Log Kow (Exper. database match) =  1.09
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -62.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -152.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E+005  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -182.4 deg C
    BP  (exp database):  -161.5 deg C
    VP  (exp database):  4.66E+05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2610
       log Kow used: 1.09 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  22 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  428.49 mg/L
    Wat Sol (Exper. database match) =  22.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-001  atm-m3/mole
   Group Method:   6.58E-001  atm-m3/mole
   Exper Database: 6.58E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.146E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (exp database)
  Log Kaw used:  1.430  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  -0.340
      Log Koa (experimental database):  -0.380

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7399
   Biowin2 (Non-Linear Model)     :   0.9416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1637  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8246  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6648
   Biowin6 (MITI Non-Linear Model):   0.8891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5033
     BioHC Half-Life (days)     :   3.1866

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.21E+007 Pa (4.66E+005 mm Hg)
  Log Koa (Exp database): -0.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83E-014 
       Octanol/air (Koa) model:  1.02E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-012 
       Mackay model           :  3.86E-012 
       Octanol/air (Koa) model:  8.19E-012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0069 E-12 cm3/molecule-sec
      Half-Life =  1559.182 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.8E-012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.203
      Log Koc:  0.624 

 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 = 0.139 (BCF = 1.378)
       log Kow used: 1.09 (expkow database)

 Volatilization from Water:
    Henry LC:  0.658 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.093  hours
    Half-Life from Model Lake :      2.093  hours

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.61  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.28  percent
    Total to Air:               99.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       56.8            3.74e+004    1000       
   Water     42.6            360          1000       
   Soil      0.502           720          1000       
   Sediment  0.0871          3.24e+003    0          
     Persistence Time: 144 hr




                    

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