ChemSpider 2D Image | 4'-Bromo-4-nitro-2-biphenylcarboxylic acid | C13H8BrNO4

4'-Bromo-4-nitro-2-biphenylcarboxylic acid

  • Molecular FormulaC13H8BrNO4
  • Average mass322.111 Da
  • Monoisotopic mass320.963654 Da
  • ChemSpider ID17928913

More details:

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

[1,1'-Biphenyl]-2-carboxylic acid, 4'-bromo-4-nitro- [ACD/Index Name]
4'-Brom-4-nitro-2-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4'-Bromo-4-nitro-[1,1'-biphenyl]-2-carboxylic acid
4'-Bromo-4-nitro-2-biphenylcarboxylic acid [ACD/IUPAC Name]
886361-93-9 [RN]
Acide 4'-bromo-4-nitro-2-biphénylcarboxylique [French] [ACD/IUPAC Name]
4'-Bromo-4-nitro[1,1'-biphenyl]-2-carboxylic acid
4-Bromo-4-nitro[1,1-biphenyl]-2-carboxylic acid
4'-bromo-4-nitro[1,1'-biphenyl]-2-carboxylicacid
bromonitrobiphenylcarboxylicacid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 450.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 226.2±25.9 °C
    Index of Refraction: 1.659
    Molar Refractivity: 72.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 4.28
    ACD/KOC (pH 5.5): 21.16
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.58
    Polar Surface Area: 83 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 195.3±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-009  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  1.412
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5902 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 :   1.31E-011  atm-m3/mole
   Group Method:   1.25E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.194E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -9.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3557
   Biowin2 (Non-Linear Model)     :   0.0346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2696  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1289  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1675
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2196
 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):  5.35E-005 Pa (4.01E-007 mm Hg)
  Log Koa (Koawin est  ): 13.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0561 
       Octanol/air (Koa) model:  4.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.67 
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4082 E-12 cm3/molecule-sec
      Half-Life =     7.596 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    91.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.744 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1044
      Log Koc:  3.019 

 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: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.406E+007  hours   (3.503E+006 days)
    Half-Life from Model Lake : 9.171E+008  hours   (3.821E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.000344        182          1000       
   Water     10.9            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.58            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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