ChemSpider 2D Image | 6-ethyl-2-norbornene | C9H14

6-ethyl-2-norbornene

  • Molecular FormulaC9H14
  • Average mass122.207 Da
  • Monoisotopic mass122.109550 Da
  • ChemSpider ID77425

More details:

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

5-Ethylbicyclo[2.2.1]hept-2-en [German] [ACD/IUPAC Name]
5-Ethylbicyclo[2.2.1]hept-2-ene [ACD/IUPAC Name]
5-Éthylbicyclo[2.2.1]hept-2-ène [French] [ACD/IUPAC Name]
6-ethyl-2-norbornene
Bicyclo[2.2.1]hept-2-ene, 5-ethyl- [ACD/Index Name]
15403-89-1 [RN]
156-48-9 [RN]
5-ethyl bicyclo(2.2.1)-2-heptene
5-Ethyl bicyclo[2.2.1]-2-heptene
5-ETHYLBICYCLO(2.2.1)-2-HEPTENE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 151.6±7.0 °C at 760 mmHg
Vapour Pressure: 4.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.2±0.8 kJ/mol
Flash Point: 28.3±10.3 °C
Index of Refraction: 1.489
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 346.94
ACD/KOC (pH 5.5): 2290.43
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 346.94
ACD/KOC (pH 7.4): 2290.43
Polar Surface Area: 0 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 136.1±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.63
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4583 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.944E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  0.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6894
   Biowin2 (Non-Linear Model)     :   0.7813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9291  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4876
   Biowin6 (MITI Non-Linear Model):   0.3985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5138
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2869
     BioHC Half-Life (days)     :  19.3587

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  664 Pa (4.98 mm Hg)
  Log Koa (Koawin est  ): 3.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E-009 
       Octanol/air (Koa) model:  5.06E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-007 
       Mackay model           :  3.61E-007 
       Octanol/air (Koa) model:  4.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9141 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.008 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): 2.62E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  916.5
      Log Koc:  2.962 

 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 = 2.194 (BCF = 156.4)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.0683 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.138  hours
    Half-Life from Model Lake :      105.1  hours   (4.379 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.67  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:    11.67  percent
    Total to Air:               84.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.893           1.02         1000       
   Water     49.3            360          1000       
   Soil      46              720          1000       
   Sediment  3.76            3.24e+003    0          
     Persistence Time: 125 hr

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