ChemSpider 2D Image | 2,2'-Methylenebis(4-tert-butyl-6-methylphenol) | C23H32O2

2,2'-Methylenebis(4-tert-butyl-6-methylphenol)

  • Molecular FormulaC23H32O2
  • Average mass340.499 Da
  • Monoisotopic mass340.240234 Da
  • ChemSpider ID69619

More details:

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

2,2'-Methylenbis[6-methyl-4-(2-methyl-2-propanyl)phenol] [German] [ACD/IUPAC Name]
2,2'-Methylenebis(4-tert-butyl-6-methylphenol)
2,2'-Methylenebis[6-methyl-4-(2-methyl-2-propanyl)phenol] [ACD/IUPAC Name]
2,2'-Méthylènebis[6-méthyl-4-(2-méthyl-2-propanyl)phénol] [French] [ACD/IUPAC Name]
222-854-5 [EINECS]
3634-86-4 [RN]
4-(1,1-Dimethylethyl)-2-[[5-(1,1-dimethylethyl)-2-hydroxy-3-methylphenyl]methyl]-6-methylphenol
Phenol, 2,2'-methylenebis[4-(1,1-dimethylethyl)-6-methyl- [ACD/Index Name]
4-TERT-BUTYL-2-[(5-TERT-BUTYL-2-HYDROXY-3-METHYLPHENYL)METHYL]-6-METHYLPHENOL
6,6'-methylenebis(4-tert-butyl-o-cresol)

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

Density: 1.0±0.1 g/cm3
Boiling Point: 447.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 191.5±21.9 °C
Index of Refraction: 1.551
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 32142.96
ACD/KOC (pH 5.5): 58580.57
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 32094.39
ACD/KOC (pH 7.4): 58492.07
Polar Surface Area: 40 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 331.6±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) =  7.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-010  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  0.004207
       log Kow used: 7.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-011  atm-m3/mole
   Group Method:   7.92E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.059E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.97  (KowWin est)
  Log Kaw used:  -8.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6132
   Biowin2 (Non-Linear Model)     :   0.1513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9107  (months      )
   Biowin4 (Primary Survey Model) :   2.9234  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0254
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3954
 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):  3.12E-006 Pa (2.34E-008 mm Hg)
  Log Koa (Koawin est  ): 16.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1.33E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8578 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.297E+006
      Log Koc:  6.633 

 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 = 3.483 (BCF = 3040)
       log Kow used: 7.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.364E+008  hours   (5.684E+006 days)
    Half-Life from Model Lake : 1.488E+009  hours   (6.201E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.000826        6.28         1000       
   Water     1.17            1.44e+003    1000       
   Soil      42              2.88e+003    1000       
   Sediment  56.8            1.3e+004     0          
     Persistence Time: 6.21e+003 hr

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