ChemSpider 2D Image | 1-Anilinocyclohexanecarbonitrile | C13H16N2

1-Anilinocyclohexanecarbonitrile

  • Molecular FormulaC13H16N2
  • Average mass200.279 Da
  • Monoisotopic mass200.131348 Da
  • ChemSpider ID256735

More details:

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

1-Anilinocyclohexancarbonitril [German] [ACD/IUPAC Name]
1-Anilinocyclohexanecarbonitrile [ACD/IUPAC Name]
1-Anilinocyclohexanecarbonitrile [French] [ACD/IUPAC Name]
Cyclohexanecarbonitrile, 1-(phenylamino)- [ACD/Index Name]
[64269-06-3] [RN]
1-(phenylamino)cyclohexane-1-carbonitrile
1-(phenylamino)cyclohexanecarbonitrile
1-anilinocyclohexane-1-carbonitrile
1-Cyano-1-(phenylamino)cyclohexane
1-Cyano-1-(phenylamino)cyclohexane|1-Phenylaminocyclohexanecarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-406/41056090 [DBID]
NSC155543 [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: 374.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 180.2±23.2 °C
    Index of Refraction: 1.558
    Molar Refractivity: 60.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 113.84
    ACD/KOC (pH 5.5): 1031.51
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 113.88
    ACD/KOC (pH 7.4): 1031.86
    Polar Surface Area: 36 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 45.3±5.0 dyne/cm
    Molar Volume: 188.3±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000305 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):  20.68
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  509.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.124E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -6.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6696
   Biowin2 (Non-Linear Model)     :   0.9515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3491  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2366  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2376
   Biowin6 (MITI Non-Linear Model):   0.1124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6350
 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):  0.0407 Pa (0.000305 mm Hg)
  Log Koa (Koawin est  ): 10.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-005 
       Octanol/air (Koa) model:  0.00724 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00266 
       Mackay model           :  0.00587 
       Octanol/air (Koa) model:  0.367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7232 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.5
      Log Koc:  2.208 

 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 = 2.058 (BCF = 114.3)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.63E+005  hours   (1.096E+004 days)
    Half-Life from Model Lake :  2.87E+006  hours   (1.196E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.021           5.16         1000       
   Water     12.1            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.06            8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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