ChemSpider 2D Image | Ethane | C2D6

Ethane

  • Molecular FormulaC2D6
  • Average mass36.106 Da
  • Monoisotopic mass36.084610 Da
  • ChemSpider ID120830

  • Non-standard isotope - Non-standard isotope

More details:

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

(2H6)Ethan [German] [ACD/IUPAC Name]
(2H6)Ethane [ACD/IUPAC Name]
(2H6)Éthane [French] [ACD/IUPAC Name]
1632-99-1 [RN]
Ethane [ACD/Index Name] [ACD/IUPAC Name]
Ethane-d6 [ACD/Index Name]
Ethane-d6
MFCD00084142
1,1,1,2,2,2-hexadeuterioethane
C2D6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

489255_ALDRICH [DBID]

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

Density: 0.5±0.1 g/cm3
Boiling Point: -88.8±3.0 °C at 760 mmHg
Vapour Pressure: 28534.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 16.8±0.8 kJ/mol
Flash Point: -129.5±6.6 °C
Index of Refraction: 1.294
Molar Refractivity: 11.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.30
ACD/KOC (pH 5.5): 233.63
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.30
ACD/KOC (pH 7.4): 233.63
Polar Surface Area: 0 Å2
Polarizability: 4.5±0.5 10-24cm3
Surface Tension: 10.9±3.0 dyne/cm
Molar Volume: 61.5±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) =  1.32
    Log Kow (Exper. database match) =  1.81
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -35.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -147.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E+004  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -182.8 deg C
    BP  (exp database):  -88.6 deg C
    VP  (exp database):  3.15E+04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  938.6
       log Kow used: 1.81 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  60.2 mg/L (25 deg C)
        Exper. Ref:  MCAULIFFE,C (1966)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  383.29 mg/L
    Wat Sol (Exper. database match) =  60.20
       Exper. Ref:  MCAULIFFE,C (1966)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-001  atm-m3/mole
   Group Method:   4.25E-001  atm-m3/mole
   Exper Database: 5.00E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.204E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (exp database)
  Log Kaw used:  1.311  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  0.499
      Log Koa (experimental database):  0.420

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7332
   Biowin2 (Non-Linear Model)     :   0.9297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1327  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8044  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6235
   Biowin6 (MITI Non-Linear Model):   0.8451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4064
     BioHC Half-Life (days)     :   2.5494

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.2E+006 Pa (3.15E+004 mm Hg)
  Log Koa (Exp database): 0.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14E-013 
       Octanol/air (Koa) model:  6.46E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.58E-011 
       Mackay model           :  5.71E-011 
       Octanol/air (Koa) model:  5.17E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2720 E-12 cm3/molecule-sec
      Half-Life =    39.323 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.15E-011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.3
      Log Koc:  1.155 

 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 = 0.694 (BCF = 4.94)
       log Kow used: 1.81 (expkow database)

 Volatilization from Water:
    Henry LC:  0.5 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.5602  hours   (33.61 min)
    Half-Life from Model Lake :      52.09  hours   (2.17 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.49  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.41  percent
    Total to Air:               99.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       55              958          1000       
   Water     44.3            360          1000       
   Soil      0.593           720          1000       
   Sediment  0.13            3.24e+003    0          
     Persistence Time: 139 hr

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