4-[(2Z)-2-(tert-Butylimino)-4-(4-methylphenyl)-1,3-thiazol-3(2H)-yl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

Molecular FormulaC₂₅H₂₈N₄OS
Average mass432.581 Da
Monoisotopic mass432.198395 Da
ChemSpider ID1597027

- Double-bond stereo

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Names and Synonyms

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

1,5-Dimethyl-4-[(2Z)-4-(4-methylphenyl)-2-[(2-methyl-2-propanyl)imino]-1,3-thiazol-3(2H)-yl]-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]

1,5-Dimethyl-4-[(2Z)-4-(4-methylphenyl)-2-[(2-methyl-2-propanyl)imino]-1,3-thiazol-3(2H)-yl]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]

1,5-Diméthyl-4-[(2Z)-4-(4-méthylphényl)-2-[(2-méthyl-2-propanyl)imino]-1,3-thiazol-3(2H)-yl]-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]

3H-Pyrazol-3-one, 4-[(2Z)-2-[(1,1-dimethylethyl)imino]-4-(4-methylphenyl)-3(2H)-thiazolyl]-1,2-dihydro-1,5-dimethyl-2-phenyl- [ACD/Index Name]

4-[(2Z)-2-(tert-Butylimino)-4-(4-methylphenyl)-1,3-thiazol-3(2H)-yl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

(z)-4-(2-(tert-butylimino)-4-(p-tolyl)thiazol-3(2h)-yl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3h-pyrazol-3-one

(Z)-4-(2-(tert-butylimino)-4-(p-tolyl)thiazol-3(2H)-yl)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one

303227-42-1 [RN]

4-[2-(2,2-dimethyl-1-azapropylidene)-4-(4-methylphenyl)(1,3-thiazolin-3-yl)]-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.2±0.1 g/cm³
Boiling Point:	551.3±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization:	83.2±3.0 kJ/mol
Flash Point:	287.2±32.9 °C
Index of Refraction:	1.624
Molar Refractivity:	130.6±0.5 cm³
#H bond acceptors:	5
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	4.90
ACD/LogD (pH 5.5):	4.05
ACD/BCF (pH 5.5):	709.84
ACD/KOC (pH 5.5):	3823.48
ACD/LogD (pH 7.4):	4.05
ACD/BCF (pH 7.4):	709.84
ACD/KOC (pH 7.4):	3823.52
Polar Surface Area:	64 Å²
Polarizability:	51.8±0.5 10^-24cm³
Surface Tension:	43.1±7.0 dyne/cm
Molar Volume:	369.7±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-012  (Modified Grain method)
    Subcooled liquid VP: 4.36E-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):  0.0107
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.416E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -13.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5404
   Biowin2 (Non-Linear Model)     :   0.0772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9782  (months      )
   Biowin4 (Primary Survey Model) :   3.0065  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3835
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9820
 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):  5.81E-008 Pa (4.36E-010 mm Hg)
  Log Koa (Koawin est  ): 19.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.6 
       Octanol/air (Koa) model:  3.89E+006 
   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 = 152.9408 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.237500 E-17 cm3/molecule-sec
      Half-Life =     0.354 Days (at 7E11 mol/cm3)
      Half-Life =      8.495 Hrs
   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    :  1.64E+006
      Log Koc:  6.215 

 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 = 4.037 (BCF = 1.088e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.586E+011  hours   (2.327E+010 days)
    Half-Life from Model Lake : 6.094E+012  hours   (2.539E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       1.83e-005       1.4          1000       
   Water     2.08            1.44e+003    1000       
   Soil      48.2            2.88e+003    1000       
   Sediment  49.7            1.3e+004     0          
     Persistence Time: 5.45e+003 hr

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4-[(2Z)-2-(tert-Butylimino)-4-(4-methylphenyl)-1,3-thiazol-3(2H)-yl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

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