ChemSpider 2D Image | MFCD01595294 | C25H28N4OS

MFCD01595294

  • Molecular FormulaC25H28N4OS
  • Average mass432.581 Da
  • Monoisotopic mass432.198395 Da
  • ChemSpider ID1375031

  • Double-bond stereo - Double-bond stereo

More details:

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

1,5-Dimethyl-4-{(Z)-[4-(4-methylphenyl)-3-(2-methyl-2-propanyl)-1,3-thiazol-2(3H)-yliden]amino}-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
1,5-Dimethyl-4-{(Z)-[4-(4-methylphenyl)-3-(2-methyl-2-propanyl)-1,3-thiazol-2(3H)-ylidene]amino}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
1,5-Diméthyl-4-{(Z)-[4-(4-méthylphényl)-3-(2-méthyl-2-propanyl)-1,3-thiazol-2(3H)-ylidène]amino}-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 4-[[(2Z)-3-(1,1-dimethylethyl)-4-(4-methylphenyl)-2(3H)-thiazolylidene]amino]-1,2-dihydro-1,5-dimethyl-2-phenyl- [ACD/Index Name]
4-[((2Z)-3-TERT-BUTYL-4-(4-METHYLPHENYL)-1,3-THIAZOL-2(3H)-YLIDENE)AMINO]-1,5-DIMETHYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-3-ONE
4-{[(2Z)-3-tert-Butyl-4-(4-methylphenyl)-1,3-thiazol-2(3H)-ylidene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
MFCD01595294
(Z)-4-((3-(tert-butyl)-4-(p-tolyl)thiazol-2(3H)-ylidene)amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
(Z)-4-((3-(tert-butyl)-4-(p-tolyl)thiazol-2(3H)-ylidene)amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
324577-91-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/12856081 [DBID]
ZINC08430993 [DBID]

    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): 4.08
    ACD/BCF (pH 5.5): 739.70
    ACD/KOC (pH 5.5): 3937.56
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 739.96
    ACD/KOC (pH 7.4): 3938.96
    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) =  4.17

 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):  0.5276
       log Kow used: 4.17 (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]:  1.910E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -13.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.220
      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  ): 17.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.6 
       Octanol/air (Koa) model:  4.07E+004 
   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    :  1.66E+006
      Log Koc:  6.220 

 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 = 2.510 (BCF = 323.8)
       log Kow used: 4.17 (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:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       3.36e-005       1.4          1000       
   Water     8.26            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.74            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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