ChemSpider 2D Image | (2E)-3-Methyl-2-hexene | C7H14


  • Molecular FormulaC7H14
  • Average mass98.186 Da
  • Monoisotopic mass98.109550 Da
  • ChemSpider ID4509522
  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Methyl-2-hexene [ACD/IUPAC Name]
(2E)-3-Methyl-2-hexen [German] [ACD/IUPAC Name]
(2E)-3-Méthyl-2-hexène [French] [ACD/IUPAC Name]
2-Hexene, 3-methyl-, (2E)- [ACD/Index Name]
2-Hexene, 3-methyl-, (E)-
(E)-2-Hexene, 3-methyl
17618-77-8 [RN]
20710-38-7 [RN]

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

NSC73931 [DBID]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 97.3±0.0 °C at 760 mmHg
Vapour Pressure: 48.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.3±0.8 kJ/mol
Flash Point: -5.5±14.8 °C
Index of Refraction: 1.414
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 172.21
ACD/KOC (pH 5.5): 1387.32
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 172.21
ACD/KOC (pH 7.4): 1387.32
Polar Surface Area: 0 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 20.9±3.0 dyne/cm
Molar Volume: 137.5±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -90.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  51.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -118.5 deg C
    BP  (exp database):  95.6 deg C
    VP  (exp database):  5.05E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.83
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-001  atm-m3/mole
   Group Method:   5.48E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.400E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  1.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.8340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9822  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5263
   Biowin6 (MITI Non-Linear Model):   0.6540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5758
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3253
     BioHC Half-Life (days)     :   2.1149

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.73E+003 Pa (50.5 mm Hg)
  Log Koa (Koawin est  ): 2.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-010 
       Octanol/air (Koa) model:  3.78E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.61E-008 
       Mackay model           :  3.56E-008 
       Octanol/air (Koa) model:  3.02E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.6369 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.432 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.59E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.3
      Log Koc:  2.382 

 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 = 2.088 (BCF = 122.4)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.663 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.012  hours
    Half-Life from Model Lake :      94.13  hours   (3.922 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.63  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     8.72  percent
    Total to Air:               90.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.857           0.523        1000       
   Water     86.3            360          1000       
   Soil      7.97            720          1000       
   Sediment  4.9             3.24e+003    0          
     Persistence Time: 71.2 hr


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