ChemSpider 2D Image | 2-(4-Bromophenyl)-2-oxoethyl 4-methoxybenzoate | C16H13BrO4

2-(4-Bromophenyl)-2-oxoethyl 4-methoxybenzoate

  • Molecular FormulaC16H13BrO4
  • Average mass349.176 Da
  • Monoisotopic mass347.999725 Da
  • ChemSpider ID725561

More details:

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

2-(4-Bromophenyl)-2-oxoethyl 4-methoxybenzoate [ACD/IUPAC Name]
2-(4-Bromphenyl)-2-oxoethyl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de 2-(4-bromophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, 2-(4-bromophenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-bromophenyl)-2-oxoethyl] 4-methoxybenzoate
4-Methoxy-benzoic acid 2-(4-bromo-phenyl)-2-oxo-ethyl ester
74168-06-2 [RN]
92873-15-9 [RN]
AC1LH1T5
AGN-PC-0JWP06
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/07465042 [DBID]
ZINC00353683 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 492.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.7±25.9 °C
    Index of Refraction: 1.589
    Molar Refractivity: 82.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 757.33
    ACD/KOC (pH 5.5): 4004.90
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 757.33
    ACD/KOC (pH 7.4): 4004.90
    Polar Surface Area: 53 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 243.4±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-007  (Modified Grain method)
    Subcooled liquid VP: 5.12E-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):  4.878
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-010  atm-m3/mole
   Group Method:   3.97E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.204E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -7.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7839
   Biowin2 (Non-Linear Model)     :   0.9044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3511  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6124
   Biowin6 (MITI Non-Linear Model):   0.4899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0230
 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):  0.000683 Pa (5.12E-006 mm Hg)
  Log Koa (Koawin est  ): 11.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00439 
       Octanol/air (Koa) model:  0.034 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.137 
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  0.731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0208 E-12 cm3/molecule-sec
      Half-Life =     1.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  619.8
      Log Koc:  2.792 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.551E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.246  days   
  Kb Half-Life at pH 7:     122.457  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.263 (BCF = 18.32)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.419E+006  hours   (5.913E+004 days)
    Half-Life from Model Lake : 1.548E+007  hours   (6.45E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.00671         25.6         1000       
   Water     11.5            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.16            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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