ChemSpider 2D Image | 5-Octylbicyclo[2.2.1]hept-2-ene | C15H26

5-Octylbicyclo[2.2.1]hept-2-ene

  • Molecular FormulaC15H26
  • Average mass206.367 Da
  • Monoisotopic mass206.203445 Da
  • ChemSpider ID10717513

More details:

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

22094-84-4 [RN]
5-Octylbicyclo[2.2.1]hept-2-en [German] [ACD/IUPAC Name]
5-Octylbicyclo[2.2.1]hept-2-ene [ACD/IUPAC Name]
5-Octylbicyclo[2.2.1]hept-2-ène [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-2-ene, 5-octyl- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 275.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.3±0.8 kJ/mol
Flash Point: 119.6±10.3 °C
Index of Refraction: 1.482
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 67937.78
ACD/KOC (pH 5.5): 100093.48
ACD/LogD (pH 7.4): 6.66
ACD/BCF (pH 7.4): 67937.78
ACD/KOC (pH 7.4): 100093.48
Polar Surface Area: 0 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 235.1±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) =  6.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0193  (Modified Grain method)
    Subcooled liquid VP: 0.0204 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02212
       log Kow used: 6.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.369E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.71  (KowWin est)
  Log Kaw used:  1.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7577
   Biowin2 (Non-Linear Model)     :   0.8723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0415  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8191  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5337
   Biowin6 (MITI Non-Linear Model):   0.4343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3520
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6853
     BioHC Half-Life (days)     :  48.4489

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.72 Pa (0.0204 mm Hg)
  Log Koa (Koawin est  ): 5.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-006 
       Octanol/air (Koa) model:  8.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.98E-005 
       Mackay model           :  8.82E-005 
       Octanol/air (Koa) model:  6.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.3924 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.773 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): 6.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.608E+004
      Log Koc:  4.557 

 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 = 2.963 (BCF = 918.8)
       log Kow used: 6.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.374 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.468  hours
    Half-Life from Model Lake :      136.5  hours   (5.686 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.29  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    73.82  percent
    Total to Air:               23.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0486          0.991        1000       
   Water     4.56            360          1000       
   Soil      31.2            720          1000       
   Sediment  64.2            3.24e+003    0          
     Persistence Time: 1.08e+003 hr

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