ChemSpider 2D Image | 4-Nitrophenyl anthranilate | C13H10N2O4

4-Nitrophenyl anthranilate

  • Molecular FormulaC13H10N2O4
  • Average mass258.229 Da
  • Monoisotopic mass258.064056 Da
  • ChemSpider ID167951

More details:

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

19176-60-4 [RN]
2-Aminobenzoate de 4-nitrophényle [French] [ACD/IUPAC Name]
4-Nitrophenyl 2-aminobenzoate [ACD/IUPAC Name]
4-Nitrophenyl anthranilate
4-Nitrophenyl-2-aminobenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-amino-, 4-nitrophenyl ester [ACD/Index Name]
para-Nitrophenyl anthranilate
(4-nitrophenyl) 2-aminobenzoate
[19176-60-4] [RN]
19056-40-7 [RN]
More...

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

CCRIS 4693 [DBID]
MFCD00056116 [DBID]
ZINC02516162 [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: 467.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.2±24.6 °C
Index of Refraction: 1.656
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 172.43
ACD/KOC (pH 5.5): 1388.47
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 172.47
ACD/KOC (pH 7.4): 1388.81
Polar Surface Area: 98 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 187.0±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-007  (Modified Grain method)
    Subcooled liquid VP: 5.72E-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):  13.2
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.895E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -9.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2600
   Biowin2 (Non-Linear Model)     :   0.2701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0081
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2474
 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):  0.000763 Pa (5.72E-006 mm Hg)
  Log Koa (Koawin est  ): 12.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00393 
       Octanol/air (Koa) model:  0.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.3809 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  538.7
      Log Koc:  2.731 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.852E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.082  days   
  Kb Half-Life at pH 7:      20.825  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.840 (BCF = 69.24)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.256E+007  hours   (2.19E+006 days)
    Half-Life from Model Lake : 5.734E+008  hours   (2.389E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.000158        2.61         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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