ChemSpider 2D Image | (4E)-5-Methyl-4-(phenylhydrazono)-2-(4-phenyl-1,3-thiazol-2-yl)-2,4-dihydro-3H-pyrazol-3-one | C19H15N5OS

(4E)-5-Methyl-4-(phenylhydrazono)-2-(4-phenyl-1,3-thiazol-2-yl)-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC19H15N5OS
  • Average mass361.420 Da
  • Monoisotopic mass361.099731 Da
  • ChemSpider ID4797591

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-5-Methyl-4-(phenylhydrazono)-2-(4-phenyl-1,3-thiazol-2-yl)-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4E)-5-Methyl-4-(phenylhydrazono)-2-(4-phenyl-1,3-thiazol-2-yl)-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4E)-5-Méthyl-4-(phénylhydrazono)-2-(4-phényl-1,3-thiazol-2-yl)-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
1H-Pyrazole-4,5-dione, 3-methyl-1-(4-phenyl-2-thiazolyl)-, 4-(2-phenylhydrazone), (4E)- [ACD/Index Name]
(4E)-3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4,5-dione 4-(phenylhydrazone)
(4E)-5-methyl-4-(2-phenylhydrazinylidene)-2-(4-phenyl-1,3-thiazol-2-yl)-2,4-dihydro-3H-pyrazol-3-one
(4E)-5-METHYL-4-(PHENYLHYDRAZINYLIDENE)-2-(4-PHENYL-1,3-THIAZOL-2-YL)PYRAZOL-3-ONE
1110776-09-4 [RN]
1H-pyrazole-4,5-dione, 3-methyl-1-(4-phenyl-2-thiazolyl)-, 4-(phenylhydrazone)
1H-pyrazole-4,5-dione, 3-methyl-1-(4-phenyl-2-thiazolyl)-, 4-(phenylhydrazone), (4E)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-886/31106001 [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: 532.2±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.7±28.2 °C
    Index of Refraction: 1.720
    Molar Refractivity: 104.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 123.52
    ACD/KOC (pH 5.5): 1091.36
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 79.01
    ACD/KOC (pH 7.4): 698.10
    Polar Surface Area: 98 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 57.6±7.0 dyne/cm
    Molar Volume: 264.9±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-012  (Modified Grain method)
    Subcooled liquid VP: 7.37E-010 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):  0.1284
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.244E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -12.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8317
   Biowin2 (Non-Linear Model)     :   0.8138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2723
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1431
 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):  9.83E-008 Pa (7.37E-010 mm Hg)
  Log Koa (Koawin est  ): 17.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.5 
       Octanol/air (Koa) model:  2.22E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.4849 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.292E+005
      Log Koc:  5.799 

 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 = 3.461 (BCF = 2888)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.639E+011  hours   (6.83E+009 days)
    Half-Life from Model Lake : 1.788E+012  hours   (7.451E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       6.84e-005       5.41         1000       
   Water     6               900          1000       
   Soil      62.4            1.8e+003     1000       
   Sediment  31.6            8.1e+003     0          
     Persistence Time: 2.63e+003 hr

    Click to predict properties on the Chemicalize site


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