ChemSpider 2D Image | 4-Bromobenzyl 3,5-bis(2-methyl-2-propanyl)benzoate | C22H27BrO2

4-Bromobenzyl 3,5-bis(2-methyl-2-propanyl)benzoate

  • Molecular FormulaC22H27BrO2
  • Average mass403.353 Da
  • Monoisotopic mass402.119446 Da
  • ChemSpider ID1300353

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

3,5-Bis(2-méthyl-2-propanyl)benzoate de 4-bromobenzyle [French] [ACD/IUPAC Name]
4-Brombenzyl-3,5-bis(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
4-Bromobenzyl 3,5-bis(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-, (4-bromophenyl)methyl ester [ACD/Index Name]
(4-bromophenyl)methyl 3,5-bis(tert-butyl)benzoate
(4-bromophenyl)methyl 3,5-ditert-butylbenzoate
3,5-Di-tert-butyl-benzoic acid 4-bromo-benzyl ester
4-bromobenzyl 3,5-ditert-butylbenzoate
4-bromobenzyl 3,5-di-tert-butylbenzoate
664975-59-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41677206 [DBID]
ZINC01858653 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 452.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 227.4±28.7 °C
    Index of Refraction: 1.547
    Molar Refractivity: 107.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 8.12
    ACD/LogD (pH 5.5): 7.43
    ACD/BCF (pH 5.5): 260149.00
    ACD/KOC (pH 5.5): 261691.98
    ACD/LogD (pH 7.4): 7.43
    ACD/BCF (pH 7.4): 260149.00
    ACD/KOC (pH 7.4): 261691.98
    Polar Surface Area: 26 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 36.7±3.0 dyne/cm
    Molar Volume: 337.6±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) =  8.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-007  (Modified Grain method)
    Subcooled liquid VP: 2.65E-006 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):  0.0002655
       log Kow used: 8.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020854 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-006  atm-m3/mole
   Group Method:   4.66E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.319E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.24  (KowWin est)
  Log Kaw used:  -3.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2515
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8878  (months      )
   Biowin4 (Primary Survey Model) :   3.0344  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1622
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8133
 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):  0.000353 Pa (2.65E-006 mm Hg)
  Log Koa (Koawin est  ): 11.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00849 
       Octanol/air (Koa) model:  0.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.404 
       Octanol/air (Koa) model:  0.918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1324 E-12 cm3/molecule-sec
      Half-Life =     1.744 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.572E+005
      Log Koc:  5.410 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.295E-002  L/mol-sec
  Kb Half-Life at pH 8:     151.489  days   
  Kb Half-Life at pH 7:       4.148  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.104 (BCF = 1272)
       log Kow used: 8.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2525  hours   (105.2 days)
    Half-Life from Model Lake : 2.772E+004  hours   (1155 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.163           41.9         1000       
   Water     1.31            1.44e+003    1000       
   Soil      34.2            2.88e+003    1000       
   Sediment  64.3            1.3e+004     0          
     Persistence Time: 5.2e+003 hr

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