ChemSpider 2D Image | 2-Hexene | C6H12

2-Hexene

  • Molecular FormulaC6H12
  • Average mass84.160 Da
  • Monoisotopic mass84.093903 Da
  • ChemSpider ID18807

More details:

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

2-Hexen [German] [ACD/IUPAC Name]
2-Hexene [ACD/Index Name] [ACD/IUPAC Name]
2-Hexène [French] [ACD/IUPAC Name]
592-43-8 [RN]
Hex-2-ene
209-755-2 [EINECS]
25068-26-2 [RN]
4050-45-7 [RN]
7688-21-3 [RN]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 69.1±3.0 °C at 760 mmHg
Vapour Pressure: 147.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.8±0.8 kJ/mol
Flash Point: -20.6±0.0 °C
Index of Refraction: 1.408
Molar Refractivity: 29.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.53
ACD/KOC (pH 5.5): 943.76
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.53
ACD/KOC (pH 7.4): 943.76
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 20.6±3.0 dyne/cm
Molar Volume: 121.2±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  79.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -94.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  173  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -98 deg C
    BP  (exp database):  65 deg C
    VP  (exp database):  1.73E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  88.53
       log Kow used: 3.07 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  50 mg/L (20 deg C)
        Exper. Ref:  BAEHR,AL (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.183 mg/L
    Wat Sol (Exper. database match) =  50.00
       Exper. Ref:  BAEHR,AL (1987)

 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:   3.70E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.164E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  1.238  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8159
   Biowin2 (Non-Linear Model)     :   0.9748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3115  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9954  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5738
   Biowin6 (MITI Non-Linear Model):   0.7409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2641
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4155
     BioHC Half-Life (days)     :   2.6033

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.31E+004 Pa (173 mm Hg)
  Log Koa (Koawin est  ): 1.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-010 
       Octanol/air (Koa) model:  1.67E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.7E-009 
       Mackay model           :  1.04E-008 
       Octanol/air (Koa) model:  1.33E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0009 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.6009 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.175 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.927 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): 7.55E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 1.666 (BCF = 46.37)
       log Kow used: 3.07 (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:        0.03  percent
    Total sludge adsorption:     2.91  percent
    Total to Air:               96.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.92            1.42         1000       
   Water     90.4            208          1000       
   Soil      5.41            416          1000       
   Sediment  1.28            1.87e+003    0          
     Persistence Time: 54 hr

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