ChemSpider 2D Image | 1-(P-TOLYL)-1-CYCLOHEXANECARBONITRILE | C14H17N

1-(P-TOLYL)-1-CYCLOHEXANECARBONITRILE

  • Molecular FormulaC14H17N
  • Average mass199.292 Da
  • Monoisotopic mass199.136093 Da
  • ChemSpider ID64167

More details:

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

1-(4-Methylphenyl)cyclohexancarbonitril [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)cyclohexanecarbonitrile [ACD/IUPAC Name]
1-(4-Méthylphényl)cyclohexanecarbonitrile [French] [ACD/IUPAC Name]
1-(P-TOLYL)-1-CYCLOHEXANECARBONITRILE
1206-13-9 [RN]
214-888-4 [EINECS]
Cyclohexanecarbonitrile, 1-(4-methylphenyl)- [ACD/Index Name]
[1206-13-9] [RN]
1-(4-Methylphenyl)-1-cyclohexanecarbonitrile
1-(4-methylphenyl)cyclohexane-1-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00066917 [DBID]
NSC155170 [DBID]
ZINC01873123 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 342.6±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 128.1±14.8 °C
    Index of Refraction: 1.540
    Molar Refractivity: 61.7±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 703.05
    ACD/KOC (pH 5.5): 3797.31
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 703.05
    ACD/KOC (pH 7.4): 3797.31
    Polar Surface Area: 24 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 41.4±5.0 dyne/cm
    Molar Volume: 196.5±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000124  (Modified Grain method)
    Subcooled liquid VP: 0.000555 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):  4.698
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.922E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -3.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8304
   Biowin2 (Non-Linear Model)     :   0.9753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3894  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4315
   Biowin6 (MITI Non-Linear Model):   0.3488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8517
 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):  0.074 Pa (0.000555 mm Hg)
  Log Koa (Koawin est  ): 8.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E-005 
       Octanol/air (Koa) model:  2.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00146 
       Mackay model           :  0.00323 
       Octanol/air (Koa) model:  0.00212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3079 E-12 cm3/molecule-sec
      Half-Life =     0.804 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5822
      Log Koc:  3.765 

 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 = 2.643 (BCF = 439.6)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      168.4  hours   (7.017 days)
    Half-Life from Model Lake :       1956  hours   (81.49 days)

 Removal In Wastewater Treatment:
    Total removal:              47.53  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.93  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.631           19.3         1000       
   Water     15.6            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  8.13            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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