ChemSpider 2D Image | (4-propylcyclohexy)benzene | C15H22

(4-propylcyclohexy)benzene

  • Molecular FormulaC15H22
  • Average mass202.335 Da
  • Monoisotopic mass202.172150 Da
  • ChemSpider ID10701262

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

(4-propylcyclohexy)benzene
(4-Propylcyclohexyl)benzene [ACD/IUPAC Name]
(4-Propylcyclohexyl)benzène [French] [ACD/IUPAC Name]
(4-Propylcyclohexyl)benzol [German] [ACD/IUPAC Name]
Benzene, (4-propylcyclohexyl)- [ACD/Index Name]
177533-41-4 [RN]
BENZENE (TRANS-4-PROPYLCYCLOHEXYL)-
BENZENE, (CIS-4-PROPYLCYCLOHEXYL)-
http:////www.amadischem.com/proen/574032/
http:////www.amadischem.com/proen/579890/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 0.9±0.1 g/cm3
Boiling Point: 289.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.8±0.8 kJ/mol
Flash Point: 123.6±8.5 °C
Index of Refraction: 1.500
Molar Refractivity: 66.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6302.44
ACD/KOC (pH 5.5): 18250.72
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6302.44
ACD/KOC (pH 7.4): 18250.72
Polar Surface Area: 0 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 224.7±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00466  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2118
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-002  atm-m3/mole
   Group Method:   1.34E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.858E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  0.015  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8340
   Biowin2 (Non-Linear Model)     :   0.9250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3321
   Biowin6 (MITI Non-Linear Model):   0.3192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0276
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6390
     BioHC Half-Life (days)     :  43.5534

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.621 Pa (0.00466 mm Hg)
  Log Koa (Koawin est  ): 6.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83E-006 
       Octanol/air (Koa) model:  3.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000174 
       Mackay model           :  0.000386 
       Octanol/air (Koa) model:  3.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5524 E-12 cm3/molecule-sec
      Half-Life =     0.547 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00028 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.608E+004
      Log Koc:  4.557 

 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 = 4.081 (BCF = 1.206e+004)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.0134 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.514  hours
    Half-Life from Model Lake :      135.8  hours   (5.658 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    87.76  percent
    Total to Air:                5.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.299           13.1         1000       
   Water     3.03            900          1000       
   Soil      38.8            1.8e+003     1000       
   Sediment  57.9            8.1e+003     0          
     Persistence Time: 2.21e+003 hr




                    

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