ChemSpider 2D Image | 5-(4-Bromo-benzylidene)-2-piperidin-1-yl-thiazol-4-one | C15H15BrN2OS

5-(4-Bromo-benzylidene)-2-piperidin-1-yl-thiazol-4-one

  • Molecular FormulaC15H15BrN2OS
  • Average mass351.261 Da
  • Monoisotopic mass350.008850 Da
  • ChemSpider ID938242

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(4-Brombenzyliden)-2-(1-piperidinyl)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5Z)-5-(4-Bromobenzylidene)-2-(1-piperidinyl)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-5-(4-Bromobenzylidène)-2-(1-pipéridinyl)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
(5Z)-5-(4-bromobenzylidene)-2-(piperidin-1-yl)-1,3-thiazol-4(5H)-one
4(5H)-Thiazolone, 5-[(4-bromophenyl)methylene]-2-(1-piperidinyl)-, (5Z)- [ACD/Index Name]
5-(4-Bromo-benzylidene)-2-piperidin-1-yl-thiazol-4-one
(5Z)-5-[(4-bromophenyl)methylidene]-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-4-one
(5Z)-5-[(4-bromophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
15788-47-3 [RN]
5-[(4-bromophenyl)methylene]-2-piperidyl-1,3-thiazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/10208010 [DBID]
BAS 00395359 [DBID]
ZINC00825401 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 469.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.4±31.5 °C
    Index of Refraction: 1.689
    Molar Refractivity: 87.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 580.77
    ACD/KOC (pH 5.5): 3311.13
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 581.24
    ACD/KOC (pH 7.4): 3313.79
    Polar Surface Area: 58 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 54.9±7.0 dyne/cm
    Molar Volume: 228.4±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-009  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  2.988
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.817E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -10.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4700
   Biowin2 (Non-Linear Model)     :   0.0252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2869  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1874  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0284
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2192
 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):  4.36E-005 Pa (3.27E-007 mm Hg)
  Log Koa (Koawin est  ): 14.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0688 
       Octanol/air (Koa) model:  109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.713 
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.8762 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.028 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): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.626E+005
      Log Koc:  5.419 

 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 = 2.284 (BCF = 192.1)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.683E+009  hours   (1.118E+008 days)
    Half-Life from Model Lake : 2.927E+010  hours   (1.22E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       1.33e-005       1.78         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.93            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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