ChemSpider 2D Image | 1-[4'-(Octyloxy)-4-biphenylyl]-4-pentylcyclohexanol | C31H46O2


  • Molecular FormulaC31H46O2
  • Average mass450.696 Da
  • Monoisotopic mass450.349792 Da
  • ChemSpider ID3581841

More details:

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

1-[4'-(Octyloxy)-4-biphenylyl]-4-pentylcyclohexanol [ACD/IUPAC Name]
1-[4'-(Octyloxy)-4-biphenylyl]-4-pentylcyclohexanol [German] [ACD/IUPAC Name]
1-[4'-(Octyloxy)-4-biphénylyl]-4-pentylcyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanol, 1-[4'-(octyloxy)[1,1'-biphenyl]-4-yl]-4-pentyl- [ACD/Index Name]

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

AA-516/31409030 [DBID]
ZINC08383634 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 573.9±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 240.4±22.4 °C
Index of Refraction: 1.526
Molar Refractivity: 140.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 10.85
ACD/LogD (pH 5.5): 10.27
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 9178907.00
ACD/LogD (pH 7.4): 10.27
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 9178907.00
Polar Surface Area: 29 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 458.0±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) =  10.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-014  (Modified Grain method)
    Subcooled liquid VP: 6.57E-012 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):  2.035e-006
       log Kow used: 10.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8112e-006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.055E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.97  (KowWin est)
  Log Kaw used:  -5.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6978
   Biowin2 (Non-Linear Model)     :   0.6945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3356
   Biowin6 (MITI Non-Linear Model):   0.0977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0329
 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):  8.76E-010 Pa (6.57E-012 mm Hg)
  Log Koa (Koawin est  ): 16.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E+003 
       Octanol/air (Koa) model:  1.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2855 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.107E+007
      Log Koc:  7.044 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.311E+004  hours   (962.7 days)
    Half-Life from Model Lake : 2.522E+005  hours   (1.051E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.052           4.4          1000       
   Water     1.84            900          1000       
   Soil      30.3            1.8e+003     1000       
   Sediment  67.8            8.1e+003     0          
     Persistence Time: 3.25e+003 hr


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