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Search term: MF = 'C_{17}H_{15}BrO_{3}'
ChemSpider 2D Image | 2-(4-Ethylphenyl)-2-oxoethyl 4-bromobenzoate | C17H15BrO3

2-(4-Ethylphenyl)-2-oxoethyl 4-bromobenzoate

  • Molecular FormulaC17H15BrO3
  • Average mass347.203 Da
  • Monoisotopic mass346.020447 Da
  • ChemSpider ID789850

More details:

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

2-(4-Ethylphenyl)-2-oxoethyl 4-bromobenzoate [ACD/IUPAC Name]
2-(4-Ethylphenyl)-2-oxoethyl-4-brombenzoat [German] [ACD/IUPAC Name]
4-Bromobenzoate de 2-(4-éthylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-bromo-, 2-(4-ethylphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-ethylphenyl)-2-oxoethyl] 4-bromobenzoate
4-Bromo-benzoic acid 2-(4-ethyl-phenyl)-2-oxo-ethyl ester
524042-69-1 [RN]
AC1LIEH2
AGN-PC-0JXUNS
AKOS003647026
More...

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

AK-918/41945419 [DBID]
ZINC00482466 [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: 481.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 245.0±25.9 °C
    Index of Refraction: 1.588
    Molar Refractivity: 84.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 4.95
    ACD/BCF (pH 5.5): 3396.33
    ACD/KOC (pH 5.5): 11724.41
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3396.33
    ACD/KOC (pH 7.4): 11724.41
    Polar Surface Area: 43 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 252.3±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-007  (Modified Grain method)
    Subcooled liquid VP: 5.25E-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):  0.7629
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-008  atm-m3/mole
   Group Method:   8.10E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.551E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -6.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7076
   Biowin2 (Non-Linear Model)     :   0.6466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3673
   Biowin6 (MITI Non-Linear Model):   0.1930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3228
 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):  0.0007 Pa (5.25E-006 mm Hg)
  Log Koa (Koawin est  ): 10.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00429 
       Octanol/air (Koa) model:  0.0125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.134 
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  0.5 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0356 E-12 cm3/molecule-sec
      Half-Life =     1.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2725
      Log Koc:  3.435 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.992E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.027  days   
  Kb Half-Life at pH 7:      40.270  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.000 (BCF = 100.1)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.712E+004  hours   (2380 days)
    Half-Life from Model Lake : 6.233E+005  hours   (2.597E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.124           36.5         1000       
   Water     10.4            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  9.77            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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