ChemSpider 2D Image | (4Z)-2-(4-tert-Butyl-1,3-thiazol-2-yl)-4-[(2-methyl-6-nitrophenyl)hydrazono]-5-phenyl-2,4-dihydro-3H-pyrazol-3-one | C23H22N6O3S

(4Z)-2-(4-tert-Butyl-1,3-thiazol-2-yl)-4-[(2-methyl-6-nitrophenyl)hydrazono]-5-phenyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC23H22N6O3S
  • Average mass462.524 Da
  • Monoisotopic mass462.147400 Da
  • ChemSpider ID4686108

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-2-(4-tert-Butyl-1,3-thiazol-2-yl)-4-[(2-methyl-6-nitrophenyl)hydrazono]-5-phenyl-2,4-dihydro-3H-pyrazol-3-one
(4Z)-4-[(2-Methyl-6-nitrophenyl)hydrazono]-2-[4-(2-methyl-2-propanyl)-1,3-thiazol-2-yl]-5-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4Z)-4-[(2-Methyl-6-nitrophenyl)hydrazono]-2-[4-(2-methyl-2-propanyl)-1,3-thiazol-2-yl]-5-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4Z)-4-[(2-Méthyl-6-nitrophényl)hydrazono]-2-[4-(2-méthyl-2-propanyl)-1,3-thiazol-2-yl]-5-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
1H-Pyrazole-4,5-dione, 1-[4-(1,1-dimethylethyl)-2-thiazolyl]-3-phenyl-, 4-[2-(2-methyl-6-nitrophenyl)hydrazone], (4Z)- [ACD/Index Name]
(4E)-2-(4-tert-butyl-1,3-thiazol-2-yl)-4-[(2-methyl-6-nitrophenyl)hydrazinylidene]-5-phenylpyrazol-3-one
(4Z)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenyl-1H-pyrazole-4,5-dione 4-[(2-methyl-6-nitrophenyl)hydrazone]
(4Z)-2-(4-tert-butyl-1,3-thiazol-2-yl)-4-[(2-methyl-6-nitrophenyl)hydrazinylidene]-5-phenylpyrazol-3-one
(4Z)-2-(4-tert-butyl-1,3-thiazol-2-yl)-4-[2-(2-methyl-6-nitrophenyl)hydrazinylidene]-5-phenyl-2,4-dihydro-3H-pyrazol-3-one
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenyl-1H-pyrazole-4,5-dione 4-({2-nitro-6-methylphenyl}hydrazone)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40484307 [DBID]
BAS 00691312 [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: 596.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 314.7±32.9 °C
    Index of Refraction: 1.689
    Molar Refractivity: 128.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.15
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2655.51
    ACD/KOC (pH 5.5): 9549.30
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 340.21
    ACD/KOC (pH 7.4): 1223.42
    Polar Surface Area: 144 Å2
    Polarizability: 51.0±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 337.1±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) =  7.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-014  (Modified Grain method)
    Subcooled liquid VP: 7.47E-012 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):  0.0004116
       log Kow used: 7.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.833E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.13  (KowWin est)
  Log Kaw used:  -13.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2211
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7425  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8550  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6672
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9634
 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):  9.96E-010 Pa (7.47E-012 mm Hg)
  Log Koa (Koawin est  ): 20.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01E+003 
       Octanol/air (Koa) model:  6.14E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0826 E-12 cm3/molecule-sec
      Half-Life =     0.818 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.396E+006
      Log Koc:  6.732 

 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 = 4.631 (BCF = 4.278e+004)
       log Kow used: 7.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.539E+011  hours   (3.975E+010 days)
    Half-Life from Model Lake : 1.041E+013  hours   (4.336E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.000282        19.6         1000       
   Water     0.641           4.32e+003    1000       
   Soil      53.3            8.64e+003    1000       
   Sediment  46.1            3.89e+004    0          
     Persistence Time: 1.48e+004 hr

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