ChemSpider 2D Image | 2-(3-Bromo-phenylamino)-benzoic acid | C13H10BrNO2

2-(3-Bromo-phenylamino)-benzoic acid

  • Molecular FormulaC13H10BrNO2
  • Average mass292.128 Da
  • Monoisotopic mass290.989471 Da
  • ChemSpider ID10691166

More details:

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

13278-39-2 [RN]
2-(3-Bromo-phenylamino)-benzoic acid
2-[(3-Bromophenyl)amino]benzoic acid [ACD/IUPAC Name]
2-[(3-Bromphenyl)amino]benzoesäure [German] [ACD/IUPAC Name]
Acide 2-[(3-bromophényl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(3-bromophenyl)amino]- [ACD/Index Name]
10H-Phenoxazine-3,7-diol [ACD/Index Name] [ACD/IUPAC Name]
1799421-11-6 [RN]
2-((3-Bromophenyl)amino)benzoic acid
2-(3-bromoanilino)benzoic acid
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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: 419.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 207.2±24.6 °C
    Index of Refraction: 1.688
    Molar Refractivity: 70.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.62
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 75.76
    ACD/KOC (pH 5.5): 236.35
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 4.36
    ACD/KOC (pH 7.4): 13.60
    Polar Surface Area: 49 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 184.2±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-007  (Modified Grain method)
    Subcooled liquid VP: 6.12E-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):  0.6336
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5848 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 :   8.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.480E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -9.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4412
   Biowin2 (Non-Linear Model)     :   0.0909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3705  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1721  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2948
   Biowin6 (MITI Non-Linear Model):   0.0974
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0604
 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):  0.000816 Pa (6.12E-006 mm Hg)
  Log Koa (Koawin est  ): 14.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00368 
       Octanol/air (Koa) model:  83.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.117 
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.0422 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  273.3
      Log Koc:  2.437 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.188E+008  hours   (4.952E+006 days)
    Half-Life from Model Lake : 1.297E+009  hours   (5.402E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       5.82e-005       1.75         1000       
   Water     7.79            900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  20.7            8.1e+003     0          
     Persistence Time: 2.3e+003 hr

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