ChemSpider 2D Image | 4,4'-Isopropylidenebis(o-tert-butylphenol) | C23H32O2

4,4'-Isopropylidenebis(o-tert-butylphenol)

  • Molecular FormulaC23H32O2
  • Average mass340.499 Da
  • Monoisotopic mass340.240234 Da
  • ChemSpider ID59622

More details:

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

2,2-BIS(4-HYDROXY-3-TERT-BUTYLPHENYL)PROPANE
201-239-5 [EINECS]
4,4'-(2,2-Propandiyl)bis[2-(2-methyl-2-propanyl)phenol] [German] [ACD/IUPAC Name]
4,4'-(2,2-Propanediyl)bis[2-(2-methyl-2-propanyl)phenol] [ACD/IUPAC Name]
4,4'-(2,2-Propanediyl)bis[2-(2-méthyl-2-propanyl)phénol] [French] [ACD/IUPAC Name]
4,4'-Isopropylidenebis(o-tert-butylphenol)
4,4'-propane-2,2-diylbis(2-tert-butylphenol)
79-96-9 [RN]
Phenol, 4,4'-(1-methylethylidene)bis[2-(1,1-dimethylethyl)- [ACD/Index Name]
2-TERT-BUTYL-4-[2-(3-TERT-BUTYL-4-HYDROXYPHENYL)PROPAN-2-YL]PHENOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OKF3E6VGQB [DBID]
BRN 2294370 [DBID]
UNII:OKF3E6VGQB [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: 428.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 181.0±21.9 °C
Index of Refraction: 1.543
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.81
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 46553.93
ACD/KOC (pH 5.5): 76366.79
ACD/LogD (pH 7.4): 6.44
ACD/BCF (pH 7.4): 46518.42
ACD/KOC (pH 7.4): 76308.54
Polar Surface Area: 40 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 332.9±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) =  7.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-009  (Modified Grain method)
    MP  (exp database):  114.4 deg C
    Subcooled liquid VP: 5.02E-008 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):  0.01139
       log Kow used: 7.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.592E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.46  (KowWin est)
  Log Kaw used:  -8.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2653
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9231  (months      )
   Biowin4 (Primary Survey Model) :   2.9755  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0830
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2143
 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):  6.69E-006 Pa (5.02E-008 mm Hg)
  Log Koa (Koawin est  ): 16.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.448 
       Octanol/air (Koa) model:  2.83E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.5473 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.99E+006
      Log Koc:  6.601 

 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 = 3.727 (BCF = 5334)
       log Kow used: 7.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.768E+007  hours   (7.368E+005 days)
    Half-Life from Model Lake : 1.929E+008  hours   (8.037E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.000638        2.63         1000       
   Water     1.21            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 6.15e+003 hr

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