ChemSpider 2D Image | 3-Cyclohexylbiphenyl | C18H20

3-Cyclohexylbiphenyl

  • Molecular FormulaC18H20
  • Average mass236.351 Da
  • Monoisotopic mass236.156494 Da
  • ChemSpider ID141127

More details:

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

1,1'-Biphenyl, 3-cyclohexyl-
1973-15-5 [RN]
3-Cyclohexylbiphenyl [ACD/IUPAC Name]
3-Cyclohexylbiphenyl [German] [ACD/IUPAC Name]
3-Cyclohexylbiphényle [French] [ACD/IUPAC Name]
Cyclohexane, [1,1'-biphenyl]-3-yl- [ACD/Index Name]
(3-Xenyl)cyclohexane
22632-78-6 [RN]
3-(1,1-Biphenyl)cyclohexane
biphenyl, 3-cyclohexyl-

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

7A9845F14R [DBID]
UNII:7A9845F14R [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 374.6±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 59.8±0.8 kJ/mol
Flash Point: 195.8±10.3 °C
Index of Refraction: 1.564
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15504.60
ACD/KOC (pH 5.5): 34763.15
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15504.60
ACD/KOC (pH 7.4): 34763.15
Polar Surface Area: 0 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 235.9±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-005  (Modified Grain method)
    Subcooled liquid VP: 7.84E-005 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):  0.06835
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-004  atm-m3/mole
   Group Method:   3.15E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.644E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -1.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8178
   Biowin2 (Non-Linear Model)     :   0.8838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1718
   Biowin6 (MITI Non-Linear Model):   0.1454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4860
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.4983
     BioHC Half-Life (days)     : 315.0248

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0105 Pa (7.84E-005 mm Hg)
  Log Koa (Koawin est  ): 8.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  2.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0224 
       Octanol/air (Koa) model:  0.00214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4240 E-12 cm3/molecule-sec
      Half-Life =     0.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.361E+005
      Log Koc:  5.373 

 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 = 4.362 (BCF = 2.301e+004)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.000315 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.426  hours
    Half-Life from Model Lake :      177.2  hours   (7.383 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.68  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       0.194           12           1000       
   Water     2.49            900          1000       
   Soil      32              1.8e+003     1000       
   Sediment  65.3            8.1e+003     0          
     Persistence Time: 2.72e+003 hr

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