ChemSpider 2D Image | 2,4-Bis(2-methyl-2-propanyl)phenyl 3-bromo-4-methylbenzoate | C22H27BrO2

2,4-Bis(2-methyl-2-propanyl)phenyl 3-bromo-4-methylbenzoate

  • Molecular FormulaC22H27BrO2
  • Average mass403.353 Da
  • Monoisotopic mass402.119446 Da
  • ChemSpider ID4161627

More details:

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

2,4-Bis(2-methyl-2-propanyl)phenyl 3-bromo-4-methylbenzoate [ACD/IUPAC Name]
2,4-Bis(2-methyl-2-propanyl)phenyl-3-brom-4-methylbenzoat [German] [ACD/IUPAC Name]
3-Bromo-4-méthylbenzoate de 2,4-bis(2-méthyl-2-propanyl)phényle [French] [ACD/IUPAC Name]
Benzoic acid, 3-bromo-4-methyl-, 2,4-bis(1,1-dimethylethyl)phenyl ester [ACD/Index Name]
2,4-di-tert-butylphenyl 3-bromo-4-methylbenzoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 478.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.2±28.7 °C
Index of Refraction: 1.546
Molar Refractivity: 107.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.40
ACD/LogD (pH 5.5): 7.63
ACD/BCF (pH 5.5): 369882.88
ACD/KOC (pH 5.5): 336661.19
ACD/LogD (pH 7.4): 7.63
ACD/BCF (pH 7.4): 369882.88
ACD/KOC (pH 7.4): 336661.19
Polar Surface Area: 26 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 338.7±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) =  8.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-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):  0.0002377
       log Kow used: 8.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.411E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.30  (KowWin est)
  Log Kaw used:  -2.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3062
   Biowin2 (Non-Linear Model)     :   0.0397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8129  (months      )
   Biowin4 (Primary Survey Model) :   2.9658  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2511
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0823
 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  ): 11.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00849 
       Octanol/air (Koa) model:  0.0318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.404 
       Octanol/air (Koa) model:  0.718 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4212 E-12 cm3/molecule-sec
      Half-Life =     1.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.624 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    :  2.354E+005
      Log Koc:  5.372 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.057E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.956  days   
  Kb Half-Life at pH 7:      99.559  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.027 (BCF = 1065)
       log Kow used: 8.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      33.32  hours   (1.388 days)
    Half-Life from Model Lake :      531.9  hours   (22.16 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.151           27.2         1000       
   Water     1.35            1.44e+003    1000       
   Soil      32.4            2.88e+003    1000       
   Sediment  66.1            1.3e+004     0          
     Persistence Time: 5e+003 hr

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