ChemSpider 2D Image | (5E)-5-(4-Methoxybenzylidene)-2-(1-piperidinyl)-1,3-thiazol-4(5H)-one | C16H18N2O2S

(5E)-5-(4-Methoxybenzylidene)-2-(1-piperidinyl)-1,3-thiazol-4(5H)-one

  • Molecular FormulaC16H18N2O2S
  • Average mass302.391 Da
  • Monoisotopic mass302.108887 Da
  • ChemSpider ID601506

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-(4-Methoxybenzyliden)-2-(1-piperidinyl)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5E)-5-(4-Methoxybenzylidene)-2-(1-piperidinyl)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5E)-5-(4-Méthoxybenzylidène)-2-(1-pipéridinyl)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
4(5H)-Thiazolone, 5-[(4-methoxyphenyl)methylene]-2-(1-piperidinyl)-, (5E)- [ACD/Index Name]
(5E)-5-(4-methoxybenzylidene)-2-(piperidin-1-yl)-1,3-thiazol-4(5H)-one
(5E)-5-[(4-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
5-(4-Methoxybenzylidene)-2-(1-piperidinyl)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
5-(4-Methoxy-benzylidene)-2-piperidin-1-yl-thiazol-4-one
5-[(4-methoxyphenyl)methylene]-2-piperidyl-1,3-thiazolin-4-one
83539-31-5 [RN]

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

A0897/0042140 [DBID]
BIM-0020257.P001 [DBID]
ZINC00060599 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 467.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 236.8±31.5 °C
    Index of Refraction: 1.639
    Molar Refractivity: 85.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.90
    ACD/KOC (pH 5.5): 785.95
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 78.00
    ACD/KOC (pH 7.4): 787.02
    Polar Surface Area: 67 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 49.0±7.0 dyne/cm
    Molar Volume: 237.6±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-009  (Modified Grain method)
    Subcooled liquid VP: 4.9E-007 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):  28.65
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.294E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -11.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7355
   Biowin2 (Non-Linear Model)     :   0.7237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1459
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1208
 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):  6.53E-005 Pa (4.9E-007 mm Hg)
  Log Koa (Koawin est  ): 14.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0459 
       Octanol/air (Koa) model:  116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.624 
       Mackay model           :  0.786 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.7690 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.887 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): 0.705 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.154E+005
      Log Koc:  5.062 

 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 = 1.661 (BCF = 45.76)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.677E+010  hours   (6.989E+008 days)
    Half-Life from Model Lake :  1.83E+011  hours   (7.624E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       1.52e-006       1.56         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.335           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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