ChemSpider 2D Image | 1-Cyclohexyl-4-methylbenzene | C13H18

1-Cyclohexyl-4-methylbenzene

  • Molecular FormulaC13H18
  • Average mass174.282 Da
  • Monoisotopic mass174.140854 Da
  • ChemSpider ID9085334

More details:

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

1-Cyclohexyl-4-methylbenzene [ACD/IUPAC Name]
1-Cyclohexyl-4-methyl-benzene
1-Cyclohexyl-4-méthylbenzène [French] [ACD/IUPAC Name]
1-Cyclohexyl-4-methylbenzol [German] [ACD/IUPAC Name]
Benzene, 1-cyclohexyl-4-methyl- [ACD/Index Name]
4501-36-4 [RN]
4-Methyl-1-cyclohexylbenzene
MFCD09032429 [MDL number]
p-cyclohexyl toluene
p-cyclohexyltoluene

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 265.1±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 48.3±0.8 kJ/mol
    Flash Point: 108.7±7.1 °C
    Index of Refraction: 1.521
    Molar Refractivity: 56.9±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.79
    ACD/BCF (pH 5.5): 2571.67
    ACD/KOC (pH 5.5): 9607.89
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2571.67
    ACD/KOC (pH 7.4): 9607.89
    Polar Surface Area: 0 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 34.0±3.0 dyne/cm
    Molar Volume: 186.9±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0204  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.561
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-002  atm-m3/mole
   Group Method:   4.25E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.997E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -0.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7739
   Biowin2 (Non-Linear Model)     :   0.8440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3568
   Biowin6 (MITI Non-Linear Model):   0.4322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5988
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6596
     BioHC Half-Life (days)     :  45.6649

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.68 Pa (0.0201 mm Hg)
  Log Koa (Koawin est  ): 5.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-006 
       Octanol/air (Koa) model:  1.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-005 
       Mackay model           :  8.95E-005 
       Octanol/air (Koa) model:  9.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2617 E-12 cm3/molecule-sec
      Half-Life =     0.658 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.5E-005 (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 = 3.425 (BCF = 2661)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.00425 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.529  hours
    Half-Life from Model Lake :      127.4  hours   (5.307 days)

 Removal In Wastewater Treatment:
    Total removal:              89.33  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    78.36  percent
    Total to Air:               10.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.705           15.8         1000       
   Water     5.88            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  28.6            8.1e+003     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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