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ChemSpider 2D Image | 2-methylprop-1-ene | C4H6

2-methylprop-1-ene

  • Molecular FormulaC4H6
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID11485793

More details:

Date of deprecation: 10:16, Mar 21, 2014
Reason for deprecation: Deprecate record: Odd valence (II) on carbon. Data sources do not support this structure. See record 7957 for the correct structure.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

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

Density:
Boiling Point: -5.0±0.0 °C at 760 mmHg
Vapour Pressure: 2143.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 23.5±0.0 kJ/mol
Flash Point: -69.5±0.0 °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: 2.39
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.70
ACD/KOC (pH 5.5): 476.55
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.70
ACD/KOC (pH 7.4): 476.55
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) =  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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