ChemSpider 2D Image | 2-Amino-4-nitrobenzamide | C7H7N3O3

2-Amino-4-nitrobenzamide

  • Molecular FormulaC7H7N3O3
  • Average mass181.149 Da
  • Monoisotopic mass181.048737 Da
  • ChemSpider ID10718590

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

2-Amino-4-nitrobenzamid [German] [ACD/IUPAC Name]
2-Amino-4-nitrobenzamide [ACD/IUPAC Name]
2-Amino-4-nitrobenzamide [French] [ACD/IUPAC Name]
31930-18-4 [RN]
Benzamide, 2-amino-4-nitro- [ACD/Index Name]
[31930-18-4] [RN]
2-amino-4-nitro-benzamide
2-Amino-4-nitrobenzamide;
2-AMINO-4-NITROBENZAMIDE|2-AMINO-4-NITROBENZAMIDE
AGN-PC-0NJG7V
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 389.5±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 189.4±23.7 °C
    Index of Refraction: 1.676
    Molar Refractivity: 46.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.84
    ACD/KOC (pH 5.5): 53.92
    ACD/LogD (pH 7.4): 0.65
    ACD/BCF (pH 7.4): 1.84
    ACD/KOC (pH 7.4): 53.92
    Polar Surface Area: 115 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 77.7±3.0 dyne/cm
    Molar Volume: 122.3±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-005 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):  1.051e+004
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.641E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -12.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3327
   Biowin2 (Non-Linear Model)     :   0.2162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4401  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0208
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5100
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 13.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  13.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5743 E-12 cm3/molecule-sec
      Half-Life =     1.012 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.43
      Log Koc:  1.216 

 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: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.55E+011  hours   (1.063E+010 days)
    Half-Life from Model Lake : 2.782E+012  hours   (1.159E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.49e-008       24.3         1000       
   Water     42.2            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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