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Search term: MF = 'C_{27}H_{26}N_{4}O_{3}S'
ChemSpider 2D Image | MFCD04442191 | C27H26N4O3S

MFCD04442191

  • Molecular FormulaC27H26N4O3S
  • Average mass486.585 Da
  • Monoisotopic mass486.172546 Da
  • ChemSpider ID4900211

  • Double-bond stereo - Double-bond stereo

More details:

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

1-{(5E)-5-[(1,3-Diphényl-1H-pyrazol-4-yl)méthylène]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[(5E)-5-[(1,3-diphenyl-1H-pyrazol-4-yl)methylene]-4,5-dihydro-4-oxo-2-thiazolyl]-, ethyl ester [ACD/Index Name]
623933-17-5 [RN]
Ethyl 1-{(5E)-5-[(1,3-diphenyl-1H-pyrazol-4-yl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 1-{(5E)-5-[(1,3-diphenyl-1H-pyrazol-4-yl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}piperidine-4-carboxylate
Ethyl-1-{(5E)-5-[(1,3-diphenyl-1H-pyrazol-4-yl)methylen]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}-4-piperidincarboxylat [German] [ACD/IUPAC Name]
MFCD04442191
(E)-ethyl 1-(5-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)-4-oxo-4,5-dihydrothiazol-2-yl)piperidine-4-carboxylate
ethyl 1-[(5E)-5-[(1,3-diphenyl-1H-pyrazol-4-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxylate
ethyl 1-{(5E)-5-[(1,3-diphenyl-1H-pyrazol-4-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}piperidine-4-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 659.6±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: 352.7±34.3 °C
Index of Refraction: 1.675
Molar Refractivity: 139.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1351.91
ACD/KOC (pH 5.5): 6062.45
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1352.80
ACD/KOC (pH 7.4): 6066.45
Polar Surface Area: 102 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 369.9±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.82  (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):  0.1166
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.424E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -19.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9463
   Biowin2 (Non-Linear Model)     :   0.9776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3081  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1540
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1731
 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  ): 24.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+004 
       Octanol/air (Koa) model:  3.36E+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 = 155.8346 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  1.2E+007
      Log Koc:  7.079 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.793 (BCF = 621)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.083E+018  hours   (8.679E+016 days)
    Half-Life from Model Lake : 2.272E+019  hours   (9.468E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       7.46e-009       1.46         1000       
   Water     9.9             900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  8.13            8.1e+003     0          
     Persistence Time: 2e+003 hr

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