ChemSpider 2D Image | DYE INTERMEDIATES | C14H12N2O3

DYE INTERMEDIATES

  • Molecular FormulaC14H12N2O3
  • Average mass256.257 Da
  • Monoisotopic mass256.084778 Da
  • ChemSpider ID62373

More details:

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

2-[(2-Aminobenzoyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[(2-Aminobenzoyl)amino]benzoic acid [ACD/IUPAC Name]
210-304-7 [EINECS]
2-Amino-N-(2-carboxyphenyl)benzamide
612-34-0 [RN]
Acide 2-[(2-aminobenzoyl)amino]benzoïque [French] [ACD/IUPAC Name]
Anthraniloylanthranilic acid
Benzoic acid, 2-[(2-aminobenzoyl)amino]- [ACD/Index Name]
DYE INTERMEDIATES
MFCD00433459 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 403.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 197.9±24.6 °C
Index of Refraction: 1.716
Molar Refractivity: 72.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.06
ACD/LogD (pH 7.4): -0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 72.8±3.0 dyne/cm
Molar Volume: 183.1±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-010  (Modified Grain method)
    Subcooled liquid VP: 2.24E-008 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):  18.58
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  304.45 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.938E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -15.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7788
   Biowin2 (Non-Linear Model)     :   0.9293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3614
   Biowin6 (MITI Non-Linear Model):   0.1410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5075
 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):  2.99E-006 Pa (2.24E-008 mm Hg)
  Log Koa (Koawin est  ): 19.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  2.69E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.2471 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.67
      Log Koc:  1.730 

 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: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.079E+014  hours   (4.494E+012 days)
    Half-Life from Model Lake : 1.177E+015  hours   (4.902E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       3.64e-009       2.49         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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