ChemSpider 2D Image | MFCD03418312 | C28H28N4O2S

MFCD03418312

  • Molecular FormulaC28H28N4O2S
  • Average mass484.612 Da
  • Monoisotopic mass484.193298 Da
  • ChemSpider ID1500651

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-({3-[4-(Allyloxy)-3-methylphenyl]-1-phenyl-1H-pyrazol-4-yl}methylen)-2-(1-piperidinyl)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5Z)-5-({3-[4-(Allyloxy)-3-methylphenyl]-1-phenyl-1H-pyrazol-4-yl}methylene)-2-(1-piperidinyl)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-5-({3-[4-(Allyloxy)-3-méthylphényl]-1-phényl-1H-pyrazol-4-yl}méthylène)-2-(1-pipéridinyl)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
(5Z)-5-({3-[4-(Allyloxy)-3-methylphenyl]-1-phenyl-1H-pyrazol-4-yl}methylene)-2-(piperidin-1-yl)-1,3-thiazol-4(5H)-one
4(5H)-Thiazolone, 5-[[3-[3-methyl-4-(2-propen-1-yloxy)phenyl]-1-phenyl-1H-pyrazol-4-yl]methylene]-2-(1-piperidinyl)-, (5Z)- [ACD/Index Name]
MFCD03418312
(5Z)-5-({3-[3-methyl-4-(prop-2-en-1-yloxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methylidene)-2-(piperidin-1-yl)-1,3-thiazol-4(5H)-one
(5Z)-5-({3-[3-methyl-4-(prop-2-en-1-yloxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methylidene)-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-4-one
(5Z)-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
5-{[3-(3-methyl-4-prop-2-enyloxyphenyl)-1-phenylpyrazol-4-yl]methylene}-2-piperidyl-1,3-thiazolin-4-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 660.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 352.9±34.3 °C
Index of Refraction: 1.656
Molar Refractivity: 142.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5996.51
ACD/KOC (pH 5.5): 17608.90
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 6000.32
ACD/KOC (pH 7.4): 17620.10
Polar Surface Area: 85 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 387.8±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-015  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.006091
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0076114 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.225E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -18.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8315
   Biowin2 (Non-Linear Model)     :   0.6795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0173  (months      )
   Biowin4 (Primary Survey Model) :   3.1620  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2461
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8665
 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):  1.44E-010 Pa (1.08E-012 mm Hg)
  Log Koa (Koawin est  ): 24.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+004 
       Octanol/air (Koa) model:  4.01E+011 
   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 = 202.2543 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 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    :  5.557E+007
      Log Koc:  7.745 

 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 = 3.960 (BCF = 9126)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.672E+016  hours   (3.197E+015 days)
    Half-Life from Model Lake : 8.369E+017  hours   (3.487E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       7.63e-008       1.1          1000       
   Water     2.28            1.44e+003    1000       
   Soil      49.6            2.88e+003    1000       
   Sediment  48.2            1.3e+004     0          
     Persistence Time: 5.31e+003 hr

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