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ChemSpider 2D Image | 3,5-di-tert-butyl-4-hydroxybenzyl benzoate | C22H28O3

3,5-di-tert-butyl-4-hydroxybenzyl benzoate

  • Molecular FormulaC22H28O3
  • Average mass340.456 Da
  • Monoisotopic mass340.203857 Da
  • ChemSpider ID1461149

More details:






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

3,5-di-tert-butyl-4-hydroxybenzyl benzoate
4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl benzoate [ACD/IUPAC Name]
4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl-benzoat [German] [ACD/IUPAC Name]
Benzenemethanol, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, α-benzoate [ACD/Index Name]
Benzoate de 4-hydroxy-3,5-bis(2-méthyl-2-propanyl)benzyle [French] [ACD/IUPAC Name]
(3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate
96506-55-7 [RN]
AC1LZBGU
AGN-PC-0KA3DH
C22H28O3
More...

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

ZINC02271146 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 414.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 155.9±20.1 °C
Index of Refraction: 1.545
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 6.22
ACD/BCF (pH 5.5): 31307.19
ACD/KOC (pH 5.5): 57486.50
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 31304.23
ACD/KOC (pH 7.4): 57481.07
Polar Surface Area: 47 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 319.8±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):  424.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-008  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  0.1924
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-009  atm-m3/mole
   Group Method:   1.38E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.097E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -7.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6357
   Biowin2 (Non-Linear Model)     :   0.8198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2411  (months      )
   Biowin4 (Primary Survey Model) :   3.3232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2467
   Biowin6 (MITI Non-Linear Model):   0.0608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5144
 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):  5.24E-005 Pa (3.93E-007 mm Hg)
  Log Koa (Koawin est  ): 13.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0573 
       Octanol/air (Koa) model:  3.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.674 
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4581 E-12 cm3/molecule-sec
      Half-Life =     0.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.68E+005
      Log Koc:  5.428 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.489 (BCF = 3084)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.828E+006  hours   (3.262E+005 days)
    Half-Life from Model Lake :  8.54E+007  hours   (3.558E+006 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       0.00128         13.2         1000       
   Water     2.35            1.44e+003    1000       
   Soil      49.9            2.88e+003    1000       
   Sediment  47.7            1.3e+004     0          
     Persistence Time: 5.24e+003 hr




                    

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