ChemSpider 2D Image | 1-Aminocyclohexanecarbonitrile | C7H12N2

1-Aminocyclohexanecarbonitrile

  • Molecular FormulaC7H12N2
  • Average mass124.184 Da
  • Monoisotopic mass124.100044 Da
  • ChemSpider ID71938

More details:

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

1-Aminocyclohexancarbonitril [German] [ACD/IUPAC Name]
1-Aminocyclohexanecarbonitrile [ACD/IUPAC Name]
1-Aminocyclohexanecarbonitrile [French] [ACD/IUPAC Name]
226-830-5 [EINECS]
5496-10-6 [RN]
Cyclohexanecarbonitrile, 1-amino- [ACD/Index Name]
[5496-10-6] [RN]
10/06/5496
1-Amino-1-cyanocyclohexane
1-amino-1-cyclohexanecarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

06.10.5496 [DBID]
356LN33RP8 [DBID]
5496106 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 236.2±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.3±3.0 kJ/mol
    Flash Point: 96.6±22.6 °C
    Index of Refraction: 1.493
    Molar Refractivity: 36.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.35
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.89
    ACD/KOC (pH 5.5): 52.33
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 2.23
    ACD/KOC (pH 7.4): 61.69
    Polar Surface Area: 50 Å2
    Polarizability: 14.3±0.5 10-24cm3
    Surface Tension: 42.6±5.0 dyne/cm
    Molar Volume: 123.7±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0397  (Modified Grain method)
    Subcooled liquid VP: 0.0554 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):  3.995e+004
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5671e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.624E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -6.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9653
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6139
   Biowin6 (MITI Non-Linear Model):   0.6158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0791
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.39 Pa (0.0554 mm Hg)
  Log Koa (Koawin est  ): 7.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06E-007 
       Octanol/air (Koa) model:  2.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.47E-005 
       Mackay model           :  3.25E-005 
       Octanol/air (Koa) model:  0.00176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0652 E-12 cm3/molecule-sec
      Half-Life =     1.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.36E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.31
      Log Koc:  1.348 

 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 = 0.317 (BCF = 2.073)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.143E+005  hours   (4761 days)
    Half-Life from Model Lake : 1.247E+006  hours   (5.194E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0671          36.3         1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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