ChemSpider 2D Image | 4-[2-(3,5-Diamino-4H-pyrazol-4-ylidene)hydrazino]benzoic acid | C10H10N6O2

4-[2-(3,5-Diamino-4H-pyrazol-4-ylidene)hydrazino]benzoic acid

  • Molecular FormulaC10H10N6O2
  • Average mass246.225 Da
  • Monoisotopic mass246.086517 Da
  • ChemSpider ID4604446

More details:

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

4-[2-(3,5-Diamino-4H-pyrazol-4-yliden)hydrazino]benzoesäure [German] [ACD/IUPAC Name]
4-[2-(3,5-Diamino-4H-pyrazol-4-ylidene)hydrazino]benzoic acid [ACD/IUPAC Name]
4-[2-(3,5-diiminopyrazolidin-4-ylidene)hydrazino]benzoic acid
Acide 4-[2-(3,5-diamino-4H-pyrazol-4-ylidène)hydrazino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2-(3,5-diamino-4H-pyrazol-4-ylidene)hydrazinyl]- [ACD/Index Name]
333326-94-6 [RN]
4-[2-(3,5-diiminopyrazolidin-4-ylidene)hydrazin-1-yl]benzoic acid
4-[2-(3,5-diiminopyrazolidin-4-ylidene)hydrazinyl]benzoic acid
VS-13172

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 500.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 256.4±30.7 °C
    Index of Refraction: 1.798
    Molar Refractivity: 61.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 6
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: -0.47
    ACD/LogD (pH 5.5): -0.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.55
    ACD/LogD (pH 7.4): -1.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 138 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 84.7±7.0 dyne/cm
    Molar Volume: 143.6±7.0 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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
    Subcooled liquid VP: 5.41E-007 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):  3200
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1144e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -17.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8072
   Biowin2 (Non-Linear Model)     :   0.8738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3894
   Biowin6 (MITI Non-Linear Model):   0.1601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7199
 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):  7.21E-005 Pa (5.41E-007 mm Hg)
  Log Koa (Koawin est  ): 18.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0416 
       Octanol/air (Koa) model:  1.29E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.6 
       Mackay model           :  0.769 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3150 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  255
      Log Koc:  2.407 

 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: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.805E+016  hours   (7.521E+014 days)
    Half-Life from Model Lake : 1.969E+017  hours   (8.204E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.01e-012       4.4          1000       
   Water     40.2            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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