ChemSpider 2D Image | (2E)-4-Methyl-2-pentene | C6H12


  • Molecular FormulaC6H12
  • Average mass84.160 Da
  • Monoisotopic mass84.093903 Da
  • ChemSpider ID150420
  • Double-bond stereo - Double-bond stereo

More details:

Featured data source

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

(2E)-4-Methyl-2-pentene [ACD/IUPAC Name]
(2E)-4-Methyl-2-penten [German] [ACD/IUPAC Name]
(2E)-4-Méthyl-2-pentène [French] [ACD/IUPAC Name]
211-616-6 [EINECS]
2-Pentene, 4-methyl- [ACD/Index Name]
2-Pentene, 4-methyl-, (2E)- [ACD/Index Name]

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

68522_FLUKA [DBID]
NSC73914 [DBID]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 59.3±7.0 °C at 760 mmHg
Vapour Pressure: 214.9±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.9±0.8 kJ/mol
Flash Point: -33.3±0.0 °C
Index of Refraction: 1.406
Molar Refractivity: 29.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.78
ACD/KOC (pH 5.5): 849.41
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.78
ACD/KOC (pH 7.4): 849.41
Polar Surface Area: 0 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 19.5±3.0 dyne/cm
Molar Volume: 121.6±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  64.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -106.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  218  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -120 deg C
    BP  (exp database):  59 deg C
    VP  (exp database):  2.07E+02 mm Hg at 21 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  102.3
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.360E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  1.238  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.8598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0132  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4247
   Biowin6 (MITI Non-Linear Model):   0.5279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2845
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4768
     BioHC Half-Life (days)     :   2.9980

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.76E+004 Pa (207 mm Hg)
  Log Koa (Koawin est  ): 1.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-010 
       Octanol/air (Koa) model:  1.42E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.93E-009 
       Mackay model           :  8.7E-009 
       Octanol/air (Koa) model:  1.14E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8106 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.4106 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.182 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.933 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.31E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 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 = 1.610 (BCF = 40.7)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.423 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9374  hours   (56.24 min)
    Half-Life from Model Lake :      87.15  hours   (3.631 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.40  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     2.53  percent
    Total to Air:               96.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.45            1.41         1000       
   Water     92.1            360          1000       
   Soil      3.91            720          1000       
   Sediment  1.54            3.24e+003    0          
     Persistence Time: 66.7 hr


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