ChemSpider 2D Image | MFCD03225793 | C28H28N4O2S

MFCD03225793

  • Molecular FormulaC28H28N4O2S
  • Average mass484.612 Da
  • Monoisotopic mass484.193298 Da
  • ChemSpider ID1478192

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-({3-[4-(Allyloxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methylen)-2-(1-azepanyl)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5Z)-5-({3-[4-(Allyloxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methylene)-2-(1-azepanyl)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-5-({3-[4-(Allyloxy)phényl]-1-phényl-1H-pyrazol-4-yl}méthylène)-2-(1-azépanyl)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
(5Z)-5-({3-[4-(Allyloxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methylene)-2-(azepan-1-yl)-1,3-thiazol-4(5H)-one
4(5H)-Thiazolone, 2-(hexahydro-1H-azepin-1-yl)-5-[[1-phenyl-3-[4-(2-propen-1-yloxy)phenyl]-1H-pyrazol-4-yl]methylene]-, (5Z)- [ACD/Index Name]
MFCD03225793
(5Z)-2-(azepan-1-yl)-5-({1-phenyl-3-[4-(prop-2-en-1-yloxy)phenyl]-1H-pyrazol-4-yl}methylidene)-1,3-thiazol-4(5H)-one
(5Z)-2-(azepan-1-yl)-5-({1-phenyl-3-[4-(prop-2-en-1-yloxy)phenyl]-1H-pyrazol-4-yl}methylidene)-4,5-dihydro-1,3-thiazol-4-one
(5Z)-2-(azepan-1-yl)-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
2-azaperhydroepinyl-5-{[1-phenyl-3-(4-prop-2-enyloxyphenyl)pyrazol-4-yl]methylene}-1,3-thiazolin-4-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 670.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±3.0 kJ/mol
    Flash Point: 359.4±34.3 °C
    Index of Refraction: 1.656
    Molar Refractivity: 142.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.19
    ACD/LogD (pH 5.5): 5.31
    ACD/BCF (pH 5.5): 6354.55
    ACD/KOC (pH 5.5): 18355.28
    ACD/LogD (pH 7.4): 5.31
    ACD/BCF (pH 7.4): 6358.54
    ACD/KOC (pH 7.4): 18366.81
    Polar Surface Area: 85 Å2
    Polarizability: 56.6±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 388.7±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-015  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  0.006803
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011912 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 :   2.02E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -18.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7768
   Biowin2 (Non-Linear Model)     :   0.5435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0921  (months      )
   Biowin4 (Primary Survey Model) :   3.2306  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2597
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7102
 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):  1.35E-010 Pa (1.01E-012 mm Hg)
  Log Koa (Koawin est  ): 24.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+004 
       Octanol/air (Koa) model:  2.97E+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 = 200.0617 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 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    :  6.199E+007
      Log Koc:  7.792 

 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 = 3.917 (BCF = 8260)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.381E+016  hours   (2.659E+015 days)
    Half-Life from Model Lake : 6.961E+017  hours   (2.9E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       9.98e-008       1.11         1000       
   Water     2.4             1.44e+003    1000       
   Soil      50.3            2.88e+003    1000       
   Sediment  47.3            1.3e+004     0          
     Persistence Time: 5.23e+003 hr

    Click to predict properties on the Chemicalize site


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