ChemSpider 2D Image | MFCD00031221 | C13H10N2O4

MFCD00031221

  • Molecular FormulaC13H10N2O4
  • Average mass258.229 Da
  • Monoisotopic mass258.064056 Da
  • ChemSpider ID91628

More details:

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

2-(3-nitroanilino)benzoic acid|N-(3-NITROPHENYL)ANTHRANILIC ACID
2-[(3-Nitrophenyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[(3-Nitrophenyl)amino]benzoic acid [ACD/IUPAC Name]
27693-70-5 [RN]
Acide 2-[(3-nitrophényl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(3-nitrophenyl)amino]- [ACD/Index Name]
MFCD00031221
N-(3-nitrophenyl)anthranilic acid
2-((3-Nitrophenyl)amino)benzoic acid
2-(3-nitroanilino)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2750166 [DBID]
NSC 509690 [DBID]
NSC509690 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 442.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 221.1±24.6 °C
    Index of Refraction: 1.695
    Molar Refractivity: 69.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 20.41
    ACD/KOC (pH 5.5): 89.18
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 1.30
    ACD/KOC (pH 7.4): 5.66
    Polar Surface Area: 95 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 68.9±3.0 dyne/cm
    Molar Volume: 179.8±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) =  4.58
    Log Kow (Exper. database match) =  4.57
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-008  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  2.662
       log Kow used: 4.57 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55262 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 :   8.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.633E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (exp database)
  Log Kaw used:  -11.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2627
   Biowin2 (Non-Linear Model)     :   0.0659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4118  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0413
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1537
 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):  0.0002 Pa (1.5E-006 mm Hg)
  Log Koa (Koawin est  ): 16.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  2.67E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.351 
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.5906 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194.6
      Log Koc:  2.289 

 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: 4.57 (expkow database)

 Volatilization from Water:
    Henry LC:  8.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.128E+010  hours   (4.701E+008 days)
    Half-Life from Model Lake : 1.231E+011  hours   (5.128E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       9.75e-007       3.8          1000       
   Water     9.81            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  8.63            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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