ChemSpider 2D Image | 2-(4-Ethylphenyl)-2-oxoethyl 4-bromo-3-nitrobenzoate | C17H14BrNO5

2-(4-Ethylphenyl)-2-oxoethyl 4-bromo-3-nitrobenzoate

  • Molecular FormulaC17H14BrNO5
  • Average mass392.201 Da
  • Monoisotopic mass391.005524 Da
  • ChemSpider ID1116816

More details:

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

2-(4-Ethylphenyl)-2-oxoethyl 4-bromo-3-nitrobenzoate [ACD/IUPAC Name]
2-(4-Ethylphenyl)-2-oxoethyl-4-brom-3-nitrobenzoat [German] [ACD/IUPAC Name]
4-Bromo-3-nitrobenzoate de 2-(4-éthylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-bromo-3-nitro-, 2-(4-ethylphenyl)-2-oxoethyl ester [ACD/Index Name]
4-Bromo-3-nitro-benzoic acid 2-(4-ethyl-phenyl)-2-oxo-ethyl ester

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

ZINC01165287 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 545.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.4±30.1 °C
Index of Refraction: 1.609
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2699.68
ACD/KOC (pH 5.5): 9947.84
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2699.68
ACD/KOC (pH 7.4): 9947.84
Polar Surface Area: 89 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 264.1±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-009  (Modified Grain method)
    Subcooled liquid VP: 2.22E-007 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):  0.2363
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-011  atm-m3/mole
   Group Method:   6.74E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.753E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -8.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3811
   Biowin2 (Non-Linear Model)     :   0.0729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0697  (months      )
   Biowin4 (Primary Survey Model) :   3.1582  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0376
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4414
 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):  2.96E-005 Pa (2.22E-007 mm Hg)
  Log Koa (Koawin est  ): 12.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  2.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6884 E-12 cm3/molecule-sec
      Half-Life =     1.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3208
      Log Koc:  3.506 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.133E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.699  hours  
  Kb Half-Life at pH 7:       1.125  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.860 (BCF = 72.42)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.538E+007  hours   (6.408E+005 days)
    Half-Life from Model Lake : 1.678E+008  hours   (6.99E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.00207         38.4         1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.44            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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