ChemSpider 2D Image | 2-(Benzoylamino)-4-nitrophenolate | C13H9N2O4

2-(Benzoylamino)-4-nitrophenolate

  • Molecular FormulaC13H9N2O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5312510

  • Charge - Charge

More details:

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

2-(Benzoylamino)-4-nitrophenolat [German] [ACD/IUPAC Name]
2-(Benzoylamino)-4-nitrophenolate [ACD/IUPAC Name]
2-(Benzoylamino)-4-nitrophénolate [French] [ACD/IUPAC Name]
Benzamide, N-(2-hydroxy-5-nitrophenyl)-, ion(1-) [ACD/Index Name]

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

ZINC00225946 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-010  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  16.8
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  576.84 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.585E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -13.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7736
   Biowin2 (Non-Linear Model)     :   0.9031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0129
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4104
 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):  3.33E-006 Pa (2.5E-008 mm Hg)
  Log Koa (Koawin est  ): 17.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  5.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0964 E-12 cm3/molecule-sec
      Half-Life =     2.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  692.3
      Log Koc:  2.840 

 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 = 2.098 (BCF = 125.2)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.874E+012  hours   (7.809E+010 days)
    Half-Life from Model Lake : 2.045E+013  hours   (8.519E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       1.76e-007       62.7         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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