ChemSpider 2D Image | (4Z)-4-[(3,4-Dimethylphenyl)hydrazono]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide | C13H15N5OS

(4Z)-4-[(3,4-Dimethylphenyl)hydrazono]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide

  • Molecular FormulaC13H15N5OS
  • Average mass289.356 Da
  • Monoisotopic mass289.099731 Da
  • ChemSpider ID4549211

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-[(3,4-Dimethylphenyl)hydrazono]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-carbothioamid [German] [ACD/IUPAC Name]
(4Z)-4-[(3,4-Dimethylphenyl)hydrazono]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide [ACD/IUPAC Name]
(4Z)-4-[(3,4-Diméthylphényl)hydrazono]-3-méthyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide [French] [ACD/IUPAC Name]
1H-Pyrazole-1-carbothioamide, 4-[2-(3,4-dimethylphenyl)hydrazinylidene]-4,5-dihydro-3-methyl-5-oxo-, (4Z)- [ACD/Index Name]
(4E)-4-[(3,4-dimethylphenyl)hydrazinylidene]-3-methyl-5-oxopyrazole-1-carbothioamide
(4Z)-4-[(3,4-dimethylphenyl)hydrazinylidene]-3-methyl-5-oxopyrazole-1-carbothioamide
(4Z)-4-[2-(3,4-dimethylphenyl)hydrazinylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
1-(aminothioxomethyl)-4-{[(3,4-dimethylphenyl)amino]azamethylene}-3-methyl-1,2-diazolin-5-one
1H-pyrazole-1-carbothioamide, 4-[(3,4-dimethylphenyl)hydrazono]-4,5-dihydro-3-methyl-5-oxo-
1H-pyrazole-1-carbothioamide, 4-[(3,4-dimethylphenyl)hydrazono]-4,5-dihydro-3-methyl-5-oxo-, (4Z)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40528634 [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: 430.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 214.3±31.5 °C
    Index of Refraction: 1.687
    Molar Refractivity: 80.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.70
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.34
    ACD/KOC (pH 5.5): 115.41
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 5.22
    ACD/KOC (pH 7.4): 112.76
    Polar Surface Area: 115 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 210.0±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  4.416
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.638E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -10.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9293
   Biowin2 (Non-Linear Model)     :   0.9396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3558  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0859
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8412
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 14.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  57.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.9542 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  854
      Log Koc:  2.931 

 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 = 2.461 (BCF = 289.1)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.377E+008  hours   (3.074E+007 days)
    Half-Life from Model Lake : 8.048E+009  hours   (3.353E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       9.49e-005       1.48         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.29            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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