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Search term: MF = 'C_{20}H_{23}BrO_{2}'
ChemSpider 2D Image | 2-Bromo-4-isopropylphenyl 4-(2-methyl-2-propanyl)benzoate | C20H23BrO2

2-Bromo-4-isopropylphenyl 4-(2-methyl-2-propanyl)benzoate

  • Molecular FormulaC20H23BrO2
  • Average mass375.299 Da
  • Monoisotopic mass374.088135 Da
  • ChemSpider ID12966871

More details:

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

2-Brom-4-isopropylphenyl-4-(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
2-Bromo-4-isopropylphenyl 4-(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)benzoate de 2-bromo-4-isopropylphényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1,1-dimethylethyl)-, 2-bromo-4-(1-methylethyl)phenyl ester [ACD/Index Name]
2-BROMO-4-(PROPAN-2-YL)PHENYL 4-TERT-BUTYLBENZOATE
2-bromo-4-isopropylphenyl 4-tert-butylbenzoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 467.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.3±28.7 °C
Index of Refraction: 1.555
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 6.77
ACD/BCF (pH 5.5): 82313.86
ACD/KOC (pH 5.5): 114835.27
ACD/LogD (pH 7.4): 6.77
ACD/BCF (pH 7.4): 82313.86
ACD/KOC (pH 7.4): 114835.27
Polar Surface Area: 26 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 305.8±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) =  7.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-007  (Modified Grain method)
    Subcooled liquid VP: 7.54E-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):  0.002533
       log Kow used: 7.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.656E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.30  (KowWin est)
  Log Kaw used:  -2.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5035
   Biowin2 (Non-Linear Model)     :   0.2563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0870  (months      )
   Biowin4 (Primary Survey Model) :   3.1597  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2236
   Biowin6 (MITI Non-Linear Model):   0.0595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4735
 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):  0.00101 Pa (7.54E-006 mm Hg)
  Log Koa (Koawin est  ): 10.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  0.00467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0973 
       Mackay model           :  0.193 
       Octanol/air (Koa) model:  0.272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8313 E-12 cm3/molecule-sec
      Half-Life =     1.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.853E+004
      Log Koc:  4.994 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.283E-001  L/mol-sec
  Kb Half-Life at pH 8:      62.529  days   
  Kb Half-Life at pH 7:       1.712  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.398 (BCF = 2.503e+004)
       log Kow used: 7.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      46.11  hours   (1.921 days)
    Half-Life from Model Lake :      665.5  hours   (27.73 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.185           29.1         1000       
   Water     1.46            1.44e+003    1000       
   Soil      31.4            2.88e+003    1000       
   Sediment  67              1.3e+004     0          
     Persistence Time: 4.79e+003 hr

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