ChemSpider 2D Image | 2-norbornanecarbonitrile | C8H11N

2-norbornanecarbonitrile

  • Molecular FormulaC8H11N
  • Average mass121.180 Da
  • Monoisotopic mass121.089149 Da
  • ChemSpider ID92361

More details:






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

218-782-9 [EINECS]
2-norbornanecarbonitrile
Bicyclo[2.2.1]heptan-2-carbonitril [German] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-2-carbonitrile [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-2-carbonitrile [French] [ACD/Index Name] [ACD/IUPAC Name]
(2R)-Bicyclo[2.2.1]heptane-2-carbonitrile [ACD/IUPAC Name]
2234-26-6 [RN]
22868-13-9 [RN]
2-endo-norbornane carbonitrile
2-Norbornanecarbonitrile, mixture of endo and exo
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N32059_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 192.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 78.9±0.0 °C
Index of Refraction: 1.498
Molar Refractivity: 34.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.94
ACD/KOC (pH 5.5): 547.11
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.94
ACD/KOC (pH 7.4): 547.11
Polar Surface Area: 24 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 37.6±5.0 dyne/cm
Molar Volume: 119.0±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.147  (Modified Grain method)
    MP  (exp database):  43-45 deg C
    BP  (exp database):  90 @ 12 mm Hg deg C
    Subcooled liquid VP: 0.214 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):  1029
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1698.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.278E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -2.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9969
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8490  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5395
   Biowin6 (MITI Non-Linear Model):   0.4549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4744
 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):  28.5 Pa (0.214 mm Hg)
  Log Koa (Koawin est  ): 4.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-007 
       Octanol/air (Koa) model:  1.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.8E-006 
       Mackay model           :  8.41E-006 
       Octanol/air (Koa) model:  1.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6061 E-12 cm3/molecule-sec
      Half-Life =     1.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.1E-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 = 0.851 (BCF = 7.088)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.95  hours
    Half-Life from Model Lake :      320.9  hours   (13.37 days)

 Removal In Wastewater Treatment:
    Total removal:               3.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                1.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.62            38.9         1000       
   Water     30.7            360          1000       
   Soil      65.6            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 394 hr




                    

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