ChemSpider 2D Image | MFCD18429786 | C20H32O

MFCD18429786

  • Molecular FormulaC20H32O
  • Average mass288.467 Da
  • Monoisotopic mass288.245331 Da
  • ChemSpider ID195832

More details:

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

1-Hydroxy-2,6-di-tert-butyl-4-cyclohexylbenzene
2,6-ditert-butyl-4-cyclohexylphenol
4-Cyclohexyl-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-Cyclohexyl-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-Cyclohexyl-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
MFCD18429786
Phenol, 4-cyclohexyl-2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
10192-93-5 [RN]
2, 6-Di-tert-butyl-4-cyclohexylphenol
4-cyclohexyl-2,6-di-t-butylphenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC14474 [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: 344.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 155.3±11.7 °C
Index of Refraction: 1.512
Molar Refractivity: 90.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.38
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 47220.07
ACD/KOC (pH 5.5): 77147.52
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 47219.81
ACD/KOC (pH 7.4): 77147.09
Polar Surface Area: 20 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 302.4±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) =  7.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-006  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  0.03184
       log Kow used: 7.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-006  atm-m3/mole
   Group Method:   2.34E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.490E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.30  (KowWin est)
  Log Kaw used:  -3.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4128
   Biowin2 (Non-Linear Model)     :   0.0453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1190  (months      )
   Biowin4 (Primary Survey Model) :   3.0958  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1612
   Biowin6 (MITI Non-Linear Model):   0.0622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1014
 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):  0.00184 Pa (1.38E-005 mm Hg)
  Log Koa (Koawin est  ): 10.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0556 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.561 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6015 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.372E+005
      Log Koc:  5.730 

 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 = 3.951 (BCF = 8929)
       log Kow used: 7.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      426.7  hours   (17.78 days)
    Half-Life from Model Lake :       4797  hours   (199.9 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0835          9.65         1000       
   Water     1.48            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  67.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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