ChemSpider 2D Image | 2-[(2,6-Dichlorophenyl)amino]benzoic acid | C13H9Cl2NO2

2-[(2,6-Dichlorophenyl)amino]benzoic acid

  • Molecular FormulaC13H9Cl2NO2
  • Average mass282.122 Da
  • Monoisotopic mass281.001038 Da
  • ChemSpider ID133802

More details:

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

13625-57-5 [RN]
2-[(2,6-Dichlorophenyl)amino]benzoic acid [ACD/IUPAC Name]
2-[(2,6-Dichlorphenyl)amino]benzoesäure [German] [ACD/IUPAC Name]
Acide 2-[(2,6-dichlorophényl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(2,6-dichlorophenyl)amino]- [ACD/Index Name]
QVR BMR BG FG [WLN]
2-(2,6-dichloroanilino)benzoic acid
2-(2,6-Dichlorophenylamino)benzoic Acid
2-[(2,6-dichlorophenyl)amino]benzoicacid
Diclofenac Carboxylic Acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 389.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 189.4±27.9 °C
    Index of Refraction: 1.678
    Molar Refractivity: 72.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.21
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 167.35
    ACD/KOC (pH 5.5): 394.64
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 11.21
    ACD/KOC (pH 7.4): 26.43
    Polar Surface Area: 49 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 191.9±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-007  (Modified Grain method)
    Subcooled liquid VP: 4.2E-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):  0.3302
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37263 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 :   1.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -9.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1915
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1154  (months      )
   Biowin4 (Primary Survey Model) :   3.0094  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1620
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6487
 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):  0.00056 Pa (4.2E-006 mm Hg)
  Log Koa (Koawin est  ): 14.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00536 
       Octanol/air (Koa) model:  153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.162 
       Mackay model           :  0.3 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2784 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  461.2
      Log Koc:  2.664 

 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: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.478E+007  hours   (3.532E+006 days)
    Half-Life from Model Lake : 9.248E+008  hours   (3.854E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       4.65e-005       3.82         1000       
   Water     4.18            1.44e+003    1000       
   Soil      62.1            2.88e+003    1000       
   Sediment  33.8            1.3e+004     0          
     Persistence Time: 4.24e+003 hr

    Click to predict properties on the Chemicalize site


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