ChemSpider 2D Image | Ethyl 2-bromo-3-nitrobenzoate | C9H8BrNO4

Ethyl 2-bromo-3-nitrobenzoate

  • Molecular FormulaC9H8BrNO4
  • Average mass274.068 Da
  • Monoisotopic mass272.963654 Da
  • ChemSpider ID2961797

More details:

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

2-Bromo-3-nitrobenzoate d'éthyle [French] [ACD/IUPAC Name]
31706-23-7 [RN]
Benzoic acid, 2-bromo-3-nitro-, ethyl ester [ACD/Index Name]
Ethyl 2-bromo-3-nitrobenzoate [ACD/IUPAC Name]
Ethyl-2-brom-3-nitrobenzoat [German] [ACD/IUPAC Name]
(Bromomethyl)cyclopentane [ACD/IUPAC Name]
1153767-91-9 [RN]
2-Bromo-3-nitro-benzoic acid ethyl ester
2-Bromo-3-nitro-benzoicacidethylester
Ethyl 4-bromo-1,3-oxazole-5-carboxylate [ACD/IUPAC Name]
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 314.5±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.6±3.0 kJ/mol
    Flash Point: 144.0±22.3 °C
    Index of Refraction: 1.576
    Molar Refractivity: 56.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 94.14
    ACD/KOC (pH 5.5): 900.42
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 94.14
    ACD/KOC (pH 7.4): 900.42
    Polar Surface Area: 72 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 171.9±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000326 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):  18.35
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-008  atm-m3/mole
   Group Method:   8.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.352E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -5.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3759
   Biowin2 (Non-Linear Model)     :   0.2709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2942
   Biowin6 (MITI Non-Linear Model):   0.0460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4540
 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):  0.0435 Pa (0.000326 mm Hg)
  Log Koa (Koawin est  ): 8.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-005 
       Octanol/air (Koa) model:  8.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00249 
       Mackay model           :  0.00549 
       Octanol/air (Koa) model:  0.00706 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7113 E-12 cm3/molecule-sec
      Half-Life =     6.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    75.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00399 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  278.3
      Log Koc:  2.445 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.352E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.933  days   
  Kb Half-Life at pH 7:      59.331  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.631 (BCF = 42.74)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.143E+004  hours   (476.3 days)
    Half-Life from Model Lake : 1.248E+005  hours   (5202 days)

 Removal In Wastewater Treatment:
    Total removal:               5.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.481           150          1000       
   Water     14.2            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.347           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement