ChemSpider 2D Image | 4-[(3-methyl-4-nitro-1H-pyrazol-5-yl)amino]benzoic acid | C11H10N4O4

4-[(3-methyl-4-nitro-1H-pyrazol-5-yl)amino]benzoic acid

  • Molecular FormulaC11H10N4O4
  • Average mass262.221 Da
  • Monoisotopic mass262.070190 Da
  • ChemSpider ID2349710

More details:

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

4-[(3-methyl-4-nitro-1H-pyrazol-5-yl)amino]benzoic acid
4-[(5-Methyl-4-nitro-1H-pyrazol-3-yl)amino]benzoesäure [German] [ACD/IUPAC Name]
4-[(5-Methyl-4-nitro-1H-pyrazol-3-yl)amino]benzoic acid [ACD/IUPAC Name]
Acide 4-[(5-méthyl-4-nitro-1H-pyrazol-3-yl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3-methyl-4-nitro-1H-pyrazol-5-yl)amino]-
Benzoic acid, 4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]- [ACD/Index Name]
293764-65-5 [RN]
4-(5-Methyl-4-nitro-2H-pyrazol-3-ylamino)-benzoic acid
4-[(5-METHYL-4-NITRO-2H-PYRAZOL-3-YL)AMINO]BENZOIC ACID

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

BAS 00165100 [DBID]
CBDivE_004394 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 534.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 277.3±30.1 °C
    Index of Refraction: 1.723
    Molar Refractivity: 66.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 16.36
    ACD/KOC (pH 5.5): 131.27
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.79
    Polar Surface Area: 124 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 85.4±3.0 dyne/cm
    Molar Volume: 167.7±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) =  -0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-017  (Modified Grain method)
    Subcooled liquid VP: 8.42E-015 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):  1.055e+005
       log Kow used: -0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  808.41 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.498E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.85  (KowWin est)
  Log Kaw used:  -24.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6200
   Biowin2 (Non-Linear Model)     :   0.5898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4955  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2134
   Biowin6 (MITI Non-Linear Model):   0.0567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3674
 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):  1.12E-012 Pa (8.42E-015 mm Hg)
  Log Koa (Koawin est  ): 23.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E+006 
       Octanol/air (Koa) model:  4.88E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.9210 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.96
      Log Koc:  1.908 

 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: -0.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.459E+022  hours   (2.275E+021 days)
    Half-Life from Model Lake : 5.956E+023  hours   (2.481E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.08e-011       2.82         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


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