ChemSpider 2D Image | 5-NORBORNENE-2-CARBONITRILE | C8H9N

5-NORBORNENE-2-CARBONITRILE

  • Molecular FormulaC8H9N
  • Average mass119.164 Da
  • Monoisotopic mass119.073502 Da
  • ChemSpider ID6948

More details:

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

202-391-5 [EINECS]
5-Cyanobicyclo[2.2.1]hept-2-ene
5-NORBORNENE-2-CARBONITRILE
95-11-4 [RN]
Bicyclo[2.2.1]-5-heptene-2-carbonitrile
Bicyclo[2.2.1]hept-5-en-2-carbonitril [German] [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-5-ene-2-carbonitrile [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-5-ène-2-carbonitrile [French] [ACD/IUPAC Name]
(2R)-Bicyclo[2.2.1]hept-5-ene-2-carbonitrile [ACD/IUPAC Name]
(2S)-Bicyclo[2.2.1]hept-5-ene-2-carbonitrile [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

150576_ALDRICH [DBID]
AI3-05928 [DBID]
BRN 2042173 [DBID]
BRN 3195856 [DBID]
NSC 46416 [DBID]
NSC147246 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 205.2±0.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.1±3.0 kJ/mol
    Flash Point: 65.6±0.0 °C
    Index of Refraction: 1.532
    Molar Refractivity: 34.8±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.67
    ACD/KOC (pH 5.5): 314.63
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.67
    ACD/KOC (pH 7.4): 314.63
    Polar Surface Area: 24 Å2
    Polarizability: 13.8±0.5 10-24cm3
    Surface Tension: 39.9±5.0 dyne/cm
    Molar Volume: 112.3±5.0 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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.204  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  13 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1598
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1429.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.002E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -2.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9978
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8534  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5184
   Biowin6 (MITI Non-Linear Model):   0.3684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5674
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  25.2 Pa (0.189 mm Hg)
  Log Koa (Koawin est  ): 4.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E-007 
       Octanol/air (Koa) model:  1.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.3E-006 
       Mackay model           :  9.52E-006 
       Octanol/air (Koa) model:  1.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.6444 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.116 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): 6.91E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.7
      Log Koc:  2.240 

 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 = 0.685 (BCF = 4.842)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.46  hours
    Half-Life from Model Lake :      347.5  hours   (14.48 days)

 Removal In Wastewater Treatment:
    Total removal:               3.61  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                1.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.167           1.04         1000       
   Water     34.5            360          1000       
   Soil      65.2            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 361 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.204  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  13 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1598
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1429.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.002E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -2.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9978
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8534  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5184
   Biowin6 (MITI Non-Linear Model):   0.3684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5674
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  25.2 Pa (0.189 mm Hg)
  Log Koa (Koawin est  ): 4.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E-007 
       Octanol/air (Koa) model:  1.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.3E-006 
       Mackay model           :  9.52E-006 
       Octanol/air (Koa) model:  1.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.6444 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.116 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): 6.91E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.7
      Log Koc:  2.240 

 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 = 0.685 (BCF = 4.842)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.46  hours
    Half-Life from Model Lake :      347.5  hours   (14.48 days)

 Removal In Wastewater Treatment:
    Total removal:               3.61  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                1.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.167           1.04         1000       
   Water     34.5            360          1000       
   Soil      65.2            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 361 hr

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