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ChemSpider 2D Image | 6,6'-[(2-Hydroxy-5-methyl-1,3-phenylene)bis(methylene)]bis[2-(tert-butyl)-4-methylphenol] | C31H40O3

6,6'-[(2-Hydroxy-5-methyl-1,3-phenylene)bis(methylene)]bis[2-(tert-butyl)-4-methylphenol]

  • Molecular FormulaC31H40O3
  • Average mass460.647 Da
  • Monoisotopic mass460.297760 Da
  • ChemSpider ID60029

More details:

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

1X1&1&R BQ E1 C1R BQ E1 C1R BQ E1 CX1&1&1 [WLN]
2,6-Bis(3-tert-butyl-5-methyl-2-hydroxybenzyl)-4-methylphenol
202-011-8 [EINECS]
2029221 [Beilstein]
6,6'-[(2-Hydroxy-5-methyl-1,3-phenylene)bis(methylene)]bis[2-(tert-butyl)-4-methylphenol] [ACD/IUPAC Name]
90-68-6 [RN]
Phenol, 2,6-bis((3-(1,1-dimethylethyl)-2-hydroxy-5-methylphenyl)methyl)-4-methyl- [ACD/Index Name]
Phenol, 2,6-bis[[3-(1,1-dimethylethyl)-2-hydroxy-5-methylphenyl]methyl]-4-methyl- [ACD/Index Name]
2,2'-[(2-Hydroxy-5-methyl-1,3-phenylen)dimethylen]bis[4-methyl-6-(2-methyl-2-propanyl)phenol] [German] [ACD/IUPAC Name]
2,2'-[(2-Hydroxy-5-methyl-1,3-phenylene)bis(methylene)]bis[4-methyl-6-(2-methyl-2-propanyl)phenol] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00013736 [DBID]
NCI60_009464 [DBID]
NCIStruc1_001191 [DBID]
NCIStruc2_001350 [DBID]
NSC 62914 [DBID]
NSC62914 [DBID]
NSC-62914 [DBID]
NSC67516 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 562.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 229.7±23.3 °C
Index of Refraction: 1.580
Molar Refractivity: 141.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.74
ACD/LogD (pH 5.5): 7.70
ACD/BCF (pH 5.5): 418505.56
ACD/KOC (pH 5.5): 367776.28
ACD/LogD (pH 7.4): 7.70
ACD/BCF (pH 7.4): 417836.16
ACD/KOC (pH 7.4): 367188.00
Polar Surface Area: 61 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 425.7±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) =  10.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-015  (Modified Grain method)
    Subcooled liquid VP: 1.5E-012 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):  1.247e-005
       log Kow used: 10.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3465e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-016  atm-m3/mole
   Group Method:   1.86E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.377E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.06  (KowWin est)
  Log Kaw used:  -13.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7812
   Biowin2 (Non-Linear Model)     :   0.2030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5518  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6527  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2657
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9991
 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):  2E-010 Pa (1.5E-012 mm Hg)
  Log Koa (Koawin est  ): 23.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+004 
       Octanol/air (Koa) model:  1.6E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.7049 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.017E+008
      Log Koc:  8.904 

 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: 10.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.756E+013  hours   (2.815E+012 days)
    Half-Life from Model Lake :  7.37E+014  hours   (3.071E+013 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       1.72e-005       4.03         1000       
   Water     0.586           4.32e+003    1000       
   Soil      52.6            8.64e+003    1000       
   Sediment  46.8            3.89e+004    0          
     Persistence Time: 1.5e+004 hr

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