ChemSpider 2D Image | 4-Amino-3,5-dinitrobenzoic acid | C7H5N3O6

4-Amino-3,5-dinitrobenzoic acid

  • Molecular FormulaC7H5N3O6
  • Average mass227.131 Da
  • Monoisotopic mass227.017838 Da
  • ChemSpider ID244659

More details:

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

4-Amino-3,5-dinitrobenzoesäure [German] [ACD/IUPAC Name]
4-Amino-3,5-dinitrobenzoic acid [ACD/IUPAC Name]
7221-27-4 [RN]
Acide 4-amino-3,5-dinitrobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-amino-3,5-dinitro- [ACD/Index Name]
[7221-27-4] [RN]
2,4,6-TRIHYDROXY PHENYL BENZYL KETONE
4-Amino-3,5-dinitro-benzoic acid
4-Amino-3,5-dinitrobenzoic acid|Chrysanisic acid
4-AMINO-3,5-DINITROBENZOICACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8RWN8R94IC [DBID]
CCRIS 4693 [DBID]
NSC127017 [DBID]
UNII:8RWN8R94IC [DBID]
ZERO/005299 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 459.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 231.9±28.7 °C
    Index of Refraction: 1.720
    Molar Refractivity: 50.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.07
    ACD/LogD (pH 7.4): -1.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 155 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 101.7±3.0 dyne/cm
    Molar Volume: 127.9±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-008  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  3156
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  247.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-012  atm-m3/mole
   Group Method:   1.28E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.814E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -9.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0276
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3110  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2026  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1030
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2048
 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):  0.000307 Pa (2.3E-006 mm Hg)
  Log Koa (Koawin est  ): 11.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00978 
       Octanol/air (Koa) model:  0.0253 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.261 
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  0.669 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5267 E-12 cm3/molecule-sec
      Half-Life =    20.309 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.35 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.514E+008  hours   (1.047E+007 days)
    Half-Life from Model Lake : 2.742E+009  hours   (1.143E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       6.44e-005       487          1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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