ChemSpider 2D Image | 4-tert-Butyl-2,6-dicyclopentylphenol | C20H30O


  • Molecular FormulaC20H30O
  • Average mass286.452 Da
  • Monoisotopic mass286.229675 Da
  • ChemSpider ID2289192

More details:

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

2,6-Dicyclopentyl-4-(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2,6-Dicyclopentyl-4-(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2,6-Dicyclopentyl-4-(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
299-522-1 [EINECS]
Phenol, 2,6-dicyclopentyl-4-(1,1-dimethylethyl)- [ACD/Index Name]
93892-39-8 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 311.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 140.3±8.9 °C
Index of Refraction: 1.545
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.08
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29742.94
ACD/KOC (pH 5.5): 55415.64
ACD/LogD (pH 7.4): 6.19
ACD/BCF (pH 7.4): 29734.13
ACD/KOC (pH 7.4): 55399.21
Polar Surface Area: 20 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 281.5±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) =  7.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-007  (Modified Grain method)
    Subcooled liquid VP: 5.74E-006 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):  0.03788
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-006  atm-m3/mole
   Group Method:   3.97E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.080E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -3.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6524
   Biowin2 (Non-Linear Model)     :   0.3275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1836  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1477
   Biowin6 (MITI Non-Linear Model):   0.1052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9698
 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):  0.000765 Pa (5.74E-006 mm Hg)
  Log Koa (Koawin est  ): 11.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00392 
       Octanol/air (Koa) model:  0.0301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  0.707 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2791 E-12 cm3/molecule-sec
      Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.359E+005
      Log Koc:  5.922 

 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 = 4.503 (BCF = 3.186e+004)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2498  hours   (104.1 days)
    Half-Life from Model Lake : 2.739E+004  hours   (1141 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.109           9.08         1000       
   Water     2.01            900          1000       
   Soil      30              1.8e+003     1000       
   Sediment  67.9            8.1e+003     0          
     Persistence Time: 3.15e+003 hr


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