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Search term: MF = 'C_{13}H_{14}ClN'
ChemSpider 2D Image | 1-(4-Chlorophenyl)cyclohexanecarbonitrile | C13H14ClN

1-(4-Chlorophenyl)cyclohexanecarbonitrile

  • Molecular FormulaC13H14ClN
  • Average mass219.710 Da
  • Monoisotopic mass219.081482 Da
  • ChemSpider ID104254

More details:

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

1-(4-CHLOROPHENYL)-1-CYCLOHEXANE-CARBONITRILE
1-(4-chlorophenyl)cyclohexane-1-carbonitrile
1-(4-Chlorophenyl)cyclohexanecarbonitrile [ACD/IUPAC Name]
1-(4-Chlorophényl)cyclohexanecarbonitrile [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)cyclohexancarbonitril [German] [ACD/IUPAC Name]
1-(p-Chlorophenyl)-1-cyclohexanecarbonitrile
264-872-6 [EINECS]
64399-28-6 [RN]
Cyclohexanecarbonitrile, 1-(4-chlorophenyl)- [ACD/Index Name]
MFCD00065289 [MDL number]
More...

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

ZINC00155680 [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: 350.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 143.5±20.9 °C
Index of Refraction: 1.559
Molar Refractivity: 61.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 633.58
ACD/KOC (pH 5.5): 3524.77
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 633.58
ACD/KOC (pH 7.4): 3524.77
Polar Surface Area: 24 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 191.6±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000363 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):  3.038
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.080E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -3.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5836
   Biowin2 (Non-Linear Model)     :   0.6887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2125  (months      )
   Biowin4 (Primary Survey Model) :   3.1468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3354
   Biowin6 (MITI Non-Linear Model):   0.1493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8822
 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):  0.0484 Pa (0.000363 mm Hg)
  Log Koa (Koawin est  ): 8.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-005 
       Octanol/air (Koa) model:  4.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00223 
       Mackay model           :  0.00493 
       Octanol/air (Koa) model:  0.00397 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7108 E-12 cm3/molecule-sec
      Half-Life =     1.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00358 (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 = 2.718 (BCF = 522.2)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      262.9  hours   (10.95 days)
    Half-Life from Model Lake :       2992  hours   (124.7 days)

 Removal In Wastewater Treatment:
    Total removal:              52.89  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.31  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.536           29.5         1000       
   Water     11.8            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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