ChemSpider 2D Image | 4-[(2,4-Dimethylphenyl)hydrazono]-4H-pyrazole-3,5-diamine | C11H14N6

4-[(2,4-Dimethylphenyl)hydrazono]-4H-pyrazole-3,5-diamine

  • Molecular FormulaC11H14N6
  • Average mass230.269 Da
  • Monoisotopic mass230.127991 Da
  • ChemSpider ID4447858

More details:

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

(4E)-4-[(2,4-Dimethylphenyl)hydrazono]-5-imino-4,5-dihydro-1H-pyrazol-3-amine
(4Z)-4-[(2,4-Dimethylphenyl)hydrazono]-5-imino-4,5-dihydro-1H-pyrazol-3-amine
4-[(2,4-Dimethylphenyl)hydrazono]-4H-pyrazol-3,5-diamin [German] [ACD/IUPAC Name]
4-[(2,4-Dimethylphenyl)hydrazono]-4H-pyrazole-3,5-diamine [ACD/IUPAC Name]
4-[(2,4-Diméthylphényl)hydrazono]-4H-pyrazole-3,5-diamine [French] [ACD/IUPAC Name]
4H-Pyrazol-4-one, 3,5-diamino-, 2-(2,4-dimethylphenyl)hydrazone [ACD/Index Name]
4H-pyrazol-4-one, 3-amino-1,5-dihydro-5-imino-, 2-(2,4-dimethylphenyl)hydrazone, (4E)-
4H-Pyrazol-4-one, 3-amino-1,5-dihydro-5-imino-, 2-(2,4-dimethylphenyl)hydrazone, (4Z)-
(4E)-4-[2-(2,4-dimethylphenyl)hydrazinylidene]-5-imino-4,5-dihydro-1H-pyrazol-3-amine
[(3-amino-5-imino(1,2-diazolin-4-ylidene))azamethyl](2,4-dimethylphenyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0184/0008207 [DBID]
ZINC04956929 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 397.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 194.3±30.7 °C
    Index of Refraction: 1.710
    Molar Refractivity: 63.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 0.35
    ACD/LogD (pH 5.5): 0.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 23.23
    ACD/LogD (pH 7.4): 0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 23.23
    Polar Surface Area: 101 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 56.5±7.0 dyne/cm
    Molar Volume: 163.4±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-007  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  359.9
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.203E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -12.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7473
   Biowin2 (Non-Linear Model)     :   0.7095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5406  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1347
   Biowin6 (MITI Non-Linear Model):   0.0412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1938
 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):  0.00204 Pa (1.53E-005 mm Hg)
  Log Koa (Koawin est  ): 15.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00147 
       Octanol/air (Koa) model:  347 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0504 
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.3752 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7796
      Log Koc:  3.892 

 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 = 1.036 (BCF = 10.87)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.885E+011  hours   (1.202E+010 days)
    Half-Life from Model Lake : 3.147E+012  hours   (1.311E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       2.9e-008        2.41         1000       
   Water     19              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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