ChemSpider 2D Image | 2,2'-Methylenebis(4-sec-butyl-6-tert-butylphenol) | C29H44O2

2,2'-Methylenebis(4-sec-butyl-6-tert-butylphenol)

  • Molecular FormulaC29H44O2
  • Average mass424.659 Da
  • Monoisotopic mass424.334137 Da
  • ChemSpider ID152657

More details:

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

2,2'-Methylenbis[4-sec-butyl-6-(2-methyl-2-propanyl)phenol] [German] [ACD/IUPAC Name]
2,2'-Methylenebis(4-sec-butyl-6-tert-butylphenol)
2,2'-Methylenebis[4-sec-butyl-6-(2-methyl-2-propanyl)phenol] [ACD/IUPAC Name]
2,2'-Méthylènebis[4-sec-butyl-6-(2-méthyl-2-propanyl)phénol] [French] [ACD/IUPAC Name]
276-760-4 [EINECS]
72672-54-9 [RN]
Phenol, 2,2'-methylenebis[6-(1,1-dimethylethyl)-4-(1-methylpropyl)- [ACD/Index Name]
2,2'-methylenebis[4-sec-butyl-6-tert-butylphenol]
2-TERT-BUTYL-6-{[3-TERT-BUTYL-2-HYDROXY-5-(SEC-BUTYL)PHENYL]METHYL}-4-(SEC-BUTYL)PHENOL

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

Density: 1.0±0.1 g/cm3
Boiling Point: 479.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 188.9±21.9 °C
Index of Refraction: 1.531
Molar Refractivity: 133.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 9.85
ACD/LogD (pH 5.5): 8.52
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1031068.56
ACD/LogD (pH 7.4): 8.52
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1030915.75
Polar Surface Area: 40 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 432.2±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) =  10.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-012  (Modified Grain method)
    Subcooled liquid VP: 5.66E-010 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):  5.204e-006
       log Kow used: 10.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3443e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-010  atm-m3/mole
   Group Method:   7.22E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.110E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.77  (KowWin est)
  Log Kaw used:  -8.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5731
   Biowin2 (Non-Linear Model)     :   0.0512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7247  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8019  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2270
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0809
 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):  7.55E-008 Pa (5.66E-010 mm Hg)
  Log Koa (Koawin est  ): 18.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.8 
       Octanol/air (Koa) model:  1.53E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8251 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.492E+008
      Log Koc:  8.174 

 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: 10.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.671E+007  hours   (6.963E+005 days)
    Half-Life from Model Lake : 1.823E+008  hours   (7.596E+006 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       0.0161          5.73         1000       
   Water     0.697           4.32e+003    1000       
   Soil      43.5            8.64e+003    1000       
   Sediment  55.7            3.89e+004    0          
     Persistence Time: 1.17e+004 hr

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