ChemSpider 2D Image | 6-hexyl-2-norbornene | C13H22

6-hexyl-2-norbornene

  • Molecular FormulaC13H22
  • Average mass178.314 Da
  • Monoisotopic mass178.172150 Da
  • ChemSpider ID10675090

More details:

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

22094-83-3 [RN]
5-Hexylbicyclo[2.2.1]hept-2-en [German] [ACD/IUPAC Name]
5-Hexylbicyclo[2.2.1]hept-2-ene [ACD/IUPAC Name]
5-Hexylbicyclo[2.2.1]hept-2-ène [French] [ACD/IUPAC Name]
6-hexyl-2-norbornene
Bicyclo[2.2.1]hept-2-ene, 5-hexyl- [ACD/Index Name]
5-hexyl-2-norbornene
5-hexylbicyclo(2,2,1)-2-heptene

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

Density: 0.9±0.1 g/cm3
Boiling Point: 237.4±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.5±0.8 kJ/mol
Flash Point: 91.8±10.3 °C
Index of Refraction: 1.484
Molar Refractivity: 57.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9524.94
ACD/KOC (pH 5.5): 24527.85
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9524.94
ACD/KOC (pH 7.4): 24527.85
Polar Surface Area: 0 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 202.1±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.121  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.211
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  0.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7711
   Biowin2 (Non-Linear Model)     :   0.9105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1034  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8595  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5183
   Biowin6 (MITI Non-Linear Model):   0.4222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3000
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5525
     BioHC Half-Life (days)     :  35.6846

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  15.2 Pa (0.114 mm Hg)
  Log Koa (Koawin est  ): 4.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-007 
       Octanol/air (Koa) model:  1.49E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-006 
       Mackay model           :  1.58E-005 
       Octanol/air (Koa) model:  1.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.5663 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.845 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.15E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.061E+004
      Log Koc:  4.026 

 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 = 3.707 (BCF = 5093)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.212 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.366  hours
    Half-Life from Model Lake :      126.9  hours   (5.287 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.79  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    61.30  percent
    Total to Air:               37.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.112           1            1000       
   Water     9.15            360          1000       
   Soil      47.6            720          1000       
   Sediment  43.2            3.24e+003    0          
     Persistence Time: 620 hr

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