ChemSpider 2D Image | 3-Vinyl-1-hexene | C8H14

3-Vinyl-1-hexene

  • Molecular FormulaC8H14
  • Average mass110.197 Da
  • Monoisotopic mass110.109550 Da
  • ChemSpider ID477643

More details:

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

1,4-Pentadiene, 3-propyl-
1-Hexene, 3-ethenyl- [ACD/Index Name]
3-Propyl-1,4-pentadiene
3-Vinyl-1-hexen [German] [ACD/IUPAC Name]
3-Vinyl-1-hexene [ACD/IUPAC Name]
3-Vinyl-1-hexène [French] [ACD/IUPAC Name]
996-83-8 [RN]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 111.4±10.0 °C at 760 mmHg
Vapour Pressure: 26.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.6±0.8 kJ/mol
Flash Point: 14.0±21.8 °C
Index of Refraction: 1.423
Molar Refractivity: 38.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 282.21
ACD/KOC (pH 5.5): 1975.73
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 282.21
ACD/KOC (pH 7.4): 1975.73
Polar Surface Area: 0 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 21.6±3.0 dyne/cm
Molar Volume: 151.2±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  39.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.06
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.084E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  1.084  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6951
   Biowin2 (Non-Linear Model)     :   0.8090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9556  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4700
   Biowin6 (MITI Non-Linear Model):   0.5730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2015
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7768
     BioHC Half-Life (days)     :   5.9819

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.01E+003 Pa (37.6 mm Hg)
  Log Koa (Koawin est  ): 2.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E-010 
       Octanol/air (Koa) model:  1.68E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.16E-008 
       Mackay model           :  4.79E-008 
       Octanol/air (Koa) model:  1.35E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7153 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.224 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 3.47E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.2
      Log Koc:  2.669 

 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 = 2.321 (BCF = 209.6)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.297 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.073  hours
    Half-Life from Model Lake :      99.73  hours   (4.155 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.23  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    15.12  percent
    Total to Air:               84.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.78            3.2          1000       
   Water     65.8            360          1000       
   Soil      23.4            720          1000       
   Sediment  7.05            3.24e+003    0          
     Persistence Time: 93.3 hr

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