ChemSpider 2D Image | 2-[2-(3,5-Dimethyl-4H-pyrazol-4-ylidene)hydrazino]benzoic acid | C12H12N4O2

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

  • Molecular FormulaC12H12N4O2
  • Average mass244.249 Da
  • Monoisotopic mass244.096024 Da
  • ChemSpider ID4744342

More details:

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

2-[2-(3,5-Dimethyl-4H-pyrazol-4-yliden)hydrazino]benzoesäure [German] [ACD/IUPAC Name]
2-[2-(3,5-Dimethyl-4H-pyrazol-4-ylidene)hydrazino]benzoic acid [ACD/IUPAC Name]
Acide 2-[2-(3,5-diméthyl-4H-pyrazol-4-ylidène)hydrazino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[2-(3,5-dimethyl-4H-pyrazol-4-ylidene)hydrazinyl]- [ACD/Index Name]
2-[(E)-(3,5-Dimethyl-1H-pyrazol-4-yl)diazenyl]benzoic acid [ACD/IUPAC Name]
2-[2-(3,5-dimethyl-4H-pyrazol-4-ylidene)hydrazin-1-yl]benzoic acid
2-[2-(3,5-dimethylpyrazol-4-ylidene)hydrazinyl]benzoic acid
2-[2-(dimethyl-4H-pyrazol-4-ylidene)hydrazin-1-yl]benzoic acid
2-{2-[(4E)-dimethyl-4H-pyrazol-4-ylidene]hydrazin-1-yl}benzoic acid
488096-41-9 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 402.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 197.4±29.3 °C
    Index of Refraction: 1.656
    Molar Refractivity: 66.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.25
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 1.24
    ACD/KOC (pH 5.5): 15.89
    ACD/LogD (pH 7.4): -0.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 86 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 51.5±7.0 dyne/cm
    Molar Volume: 180.5±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-007  (Modified Grain method)
    Subcooled liquid VP: 4.74E-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):  2.866
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.671E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -9.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8081
   Biowin2 (Non-Linear Model)     :   0.8768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3961
   Biowin6 (MITI Non-Linear Model):   0.1735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5608
 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):  0.000632 Pa (4.74E-006 mm Hg)
  Log Koa (Koawin est  ): 14.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00475 
       Octanol/air (Koa) model:  29.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.275 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6496 E-12 cm3/molecule-sec
      Half-Life =     0.642 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  461.2
      Log Koc:  2.664 

 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: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.079E+008  hours   (4.496E+006 days)
    Half-Life from Model Lake : 1.177E+009  hours   (4.905E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       6.94e-005       15.4         1000       
   Water     9.66            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  9.52            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

    Click to predict properties on the Chemicalize site


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