ChemSpider 2D Image | 1-Chloro-4-cyclohexylbenzene | C12H15Cl

1-Chloro-4-cyclohexylbenzene

  • Molecular FormulaC12H15Cl
  • Average mass194.701 Da
  • Monoisotopic mass194.086227 Da
  • ChemSpider ID207068

More details:

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

1-Chlor-4-cyclohexylbenzol [German] [ACD/IUPAC Name]
1-Chloro-4-cyclohexylbenzene [ACD/IUPAC Name]
1-Chloro-4-cyclohexylbenzène [French] [ACD/IUPAC Name]
Benzene, 1-chloro-4-cyclohexyl- [ACD/Index Name]
829-32-3 [RN]
MFCD11111742

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

NSC40474 [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: 273.5±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.1±3.0 kJ/mol
    Flash Point: 110.6±8.6 °C
    Index of Refraction: 1.537
    Molar Refractivity: 57.0±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.33
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2366.91
    ACD/KOC (pH 5.5): 9053.88
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2366.91
    ACD/KOC (pH 7.4): 9053.88
    Polar Surface Area: 0 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 36.7±3.0 dyne/cm
    Molar Volume: 182.6±3.0 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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00962  (Modified Grain method)
    Subcooled liquid VP: 0.0118 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):  1.023
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.01E-003  atm-m3/mole
   Group Method:   3.38E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.409E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -0.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5271
   Biowin2 (Non-Linear Model)     :   0.2325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4874  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2608
   Biowin6 (MITI Non-Linear Model):   0.1996
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6293
 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):  1.57 Pa (0.0118 mm Hg)
  Log Koa (Koawin est  ): 5.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-006 
       Octanol/air (Koa) model:  2.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-005 
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  1.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6509 E-12 cm3/molecule-sec
      Half-Life =     0.918 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+004
      Log Koc:  4.005 

 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 = 3.500 (BCF = 3161)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.00338 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.666  hours
    Half-Life from Model Lake :      135.2  hours   (5.632 days)

 Removal In Wastewater Treatment:
    Total removal:              89.64  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    81.62  percent
    Total to Air:                7.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.847           22           1000       
   Water     5.53            900          1000       
   Soil      61.5            1.8e+003     1000       
   Sediment  32.1            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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