ChemSpider 2D Image | 2-(~13~C)Methyl(~13~C_3_)-1-propene | 13C4H8


  • Molecular Formula13C4H8
  • Average mass60.077 Da
  • Monoisotopic mass60.076019 Da
  • ChemSpider ID10163402
  • Non-standard isotope - Non-standard isotope

More details:

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

1-Propene-1,2,3-13C3, 2-(methyl-13C)- [ACD/Index Name]
2-(13C)Methyl(13C3)-1-propen [German] [ACD/IUPAC Name]
2-(13C)Methyl(13C3)-1-propene [ACD/IUPAC Name]
2-(13C)Méthyl(13C3)-1-propène [French] [ACD/IUPAC Name]

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

Density: 0.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.368
Molar Refractivity: 20.1±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
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: 8.0±0.5 10-24cm3
Surface Tension: 15.1±3.0 dyne/cm
Molar Volume: 89.5±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) =  2.23
    Log Kow (Exper. database match) =  2.34
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  10.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -130.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -140.4 deg C
    BP  (exp database):  -6.9 deg C
    VP  (exp database):  2.31E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  399.2
       log Kow used: 2.34 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  263 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  456.87 mg/L
    Wat Sol (Exper. database match) =  263.00
       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 :   2.40E-001  atm-m3/mole
   Group Method:   2.34E-001  atm-m3/mole
   Exper Database: 2.18E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.406E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (exp database)
  Log Kaw used:  0.950  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7208
   Biowin2 (Non-Linear Model)     :   0.9013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0752  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7668  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5584
   Biowin6 (MITI Non-Linear Model):   0.7314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5299
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.2827
     BioHC Half-Life (days)     :   1.9174

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.08E+005 Pa (2.31E+003 mm Hg)
  Log Koa (Koawin est  ): 1.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E-012 
       Octanol/air (Koa) model:  6.03E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.52E-010 
       Mackay model           :  7.79E-010 
       Octanol/air (Koa) model:  4.82E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6720 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.484 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 5.66E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 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 = 1.102 (BCF = 12.64)
       log Kow used: 2.34 (expkow database)

 Volatilization from Water:
    Henry LC:  0.218 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.7664  hours   (45.98 min)
    Half-Life from Model Lake :      71.17  hours   (2.965 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.83  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.78  percent
    Total to Air:               98.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.72            4.09         1000       
   Water     90.5            360          1000       
   Soil      2.33            720          1000       
   Sediment  0.493           3.24e+003    0          
     Persistence Time: 68 hr


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