ChemSpider 2D Image | (~11~C)Ethene | C11CH4

(11C)Ethene

  • Molecular FormulaC11CH4
  • Average mass27.054 Da
  • Monoisotopic mass27.042732 Da
  • ChemSpider ID397506
  • Non-standard isotope - Non-standard isotope


More details:






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

(11C)Ethen [German] [ACD/IUPAC Name]
(11C)Ethene [ACD/IUPAC Name]
(11C)Éthène [French] [ACD/IUPAC Name]
Ethene-11C [ACD/Index Name]

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

MOLI001884 [DBID]

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

Density: 0.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.295
Molar Refractivity: 10.7±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 4.2±0.5 10-24cm3
Surface Tension: 9.7±3.0 dyne/cm
Molar Volume: 58.1±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) =  1.27
    Log Kow (Exper. database match) =  1.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -49.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -150.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E+004  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -169 deg C
    BP  (exp database):  -103.7 deg C
    VP  (exp database):  5.21E+04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3449
       log Kow used: 1.13 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  131 mg/L (25 deg C)
        Exper. Ref:  MCAULIFFE,C (1966)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  770.94 mg/L
    Wat Sol (Exper. database match) =  131.00
       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 :   9.78E-002  atm-m3/mole
   Group Method:   1.62E-001  atm-m3/mole
   Exper Database: 2.28E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.133E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (exp database)
  Log Kaw used:  0.969  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  0.161
      Log Koa (experimental database):  0.280

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7342
   Biowin2 (Non-Linear Model)     :   0.9315
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1372  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8073  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6534
   Biowin6 (MITI Non-Linear Model):   0.8617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5420
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4632
     BioHC Half-Life (days)     :   2.9054

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.95E+006 Pa (5.21E+004 mm Hg)
  Log Koa (Exp database): 0.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.32E-013 
       Octanol/air (Koa) model:  4.68E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.56E-011 
       Mackay model           :  3.45E-011 
       Octanol/air (Koa) model:  3.74E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5200 E-12 cm3/molecule-sec
      Half-Life =     1.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.065 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.51E-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 = 0.170 (BCF = 1.479)
       log Kow used: 1.13 (expkow database)

 Volatilization from Water:
    Henry LC:  0.228 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.5418  hours   (32.51 min)
    Half-Life from Model Lake :      50.32  hours   (2.097 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.88  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.30  percent
    Total to Air:               98.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       26              25.3         1000       
   Water     72.9            360          1000       
   Soil      0.976           720          1000       
   Sediment  0.15            3.24e+003    0          
     Persistence Time: 84.3 hr




                    

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