ChemSpider 2D Image | 2-Bromo-3-nitrobenzoic acid | C7H4BrNO4

2-Bromo-3-nitrobenzoic acid

  • Molecular FormulaC7H4BrNO4
  • Average mass246.015 Da
  • Monoisotopic mass244.932358 Da
  • ChemSpider ID61730

More details:

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

209-356-3 [EINECS]
2-Brom-3-nitrobenzoesäure [German] [ACD/IUPAC Name]
2-Bromo-3-nitrobenzoic acid [ACD/IUPAC Name]
573-54-6 [RN]
Acide 2-bromo-3-nitrobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-bromo-3-nitro- [ACD/Index Name]
1644-88-8 [RN]
205059-24-1 [RN]
2-Bromo-3-carboxynitrobenzene
2-Bromo-3-Nitro Benzoic Acid
More...

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

MFCD00074899 [DBID]
330191_ALDRICH [DBID]
AA-516/30011002 [DBID]
AI3-03712 [DBID]
CCRIS 4693 [DBID]
NSC9006 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 337.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 158.1±25.1 °C
Index of Refraction: 1.650
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 69.5±3.0 dyne/cm
Molar Volume: 130.0±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-006  (Modified Grain method)
    Subcooled liquid VP: 9.87E-005 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):  124
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  929.28 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-010  atm-m3/mole
   Group Method:   1.58E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.908E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -8.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3919
   Biowin2 (Non-Linear Model)     :   0.0954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4378  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2387  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3610
   Biowin6 (MITI Non-Linear Model):   0.0646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6013
 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):  0.0132 Pa (9.87E-005 mm Hg)
  Log Koa (Koawin est  ): 10.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  0.00614 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00817 
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.329 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5768 E-12 cm3/molecule-sec
      Half-Life =    18.544 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.21
      Log Koc:  1.450 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.812E+006  hours   (2.422E+005 days)
    Half-Life from Model Lake : 6.341E+007  hours   (2.642E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.00141         445          1000       
   Water     19.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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