ChemSpider 2D Image | 2,6-di-tert-butyl-4-(4-hydroxybenzyl)phenol | C21H28O2

2,6-di-tert-butyl-4-(4-hydroxybenzyl)phenol

  • Molecular FormulaC21H28O2
  • Average mass312.446 Da
  • Monoisotopic mass312.208923 Da
  • ChemSpider ID1463581

More details:






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

2,6-di-tert-butyl-4-(4-hydroxybenzyl)phenol
4-(4-Hydroxybenzyl)-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-(4-Hydroxybenzyl)-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-(4-Hydroxybenzyl)-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2,6-bis(1,1-dimethylethyl)-4-[(4-hydroxyphenyl)methyl]- [ACD/Index Name]
2,6-ditert-butyl-4-[(4-hydroxyphenyl)methyl]phenol

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

ZINC02275303 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 406.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 175.7±21.9 °C
Index of Refraction: 1.556
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18169.89
ACD/KOC (pH 5.5): 38942.91
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18141.10
ACD/KOC (pH 7.4): 38881.21
Polar Surface Area: 40 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 299.1±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-007 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):  0.2828
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-011  atm-m3/mole
   Group Method:   6.89E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.245E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -8.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5172
   Biowin2 (Non-Linear Model)     :   0.0773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1224  (months      )
   Biowin4 (Primary Survey Model) :   3.1009  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0423
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8427
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 14.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0106 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.175 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.572E+006
      Log Koc:  6.196 

 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 = 3.489 (BCF = 3080)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.502E+008  hours   (6.259E+006 days)
    Half-Life from Model Lake : 1.639E+009  hours   (6.828E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       0.000194        4.35         1000       
   Water     2.35            1.44e+003    1000       
   Soil      50              2.88e+003    1000       
   Sediment  47.7            1.3e+004     0          
     Persistence Time: 5.25e+003 hr




                    

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