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ChemSpider 2D Image | 5-(2-Chlorobenzyl)-2-(2-pyridinylamino)-1,3-thiazol-4(5H)-one | C15H12ClN3OS

5-(2-Chlorobenzyl)-2-(2-pyridinylamino)-1,3-thiazol-4(5H)-one

  • Molecular FormulaC15H12ClN3OS
  • Average mass317.793 Da
  • Monoisotopic mass317.038971 Da
  • ChemSpider ID2369432

More details:

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

(2Z)-5-(2-Chlorobenzyl)-2-(pyridin-2-ylimino)-1,3-thiazolidin-4-one
4(5H)-Thiazolone, 5-[(2-chlorophenyl)methyl]-2-(2-pyridinylamino)- [ACD/Index Name]
4-thiazolidinone, 5-[(2-chlorophenyl)methyl]-2-(2-pyridinylimino)-, (2Z)-
5-(2-Chlorbenzyl)-2-(2-pyridinylamino)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
5-(2-Chlorobenzyl)-2-(2-pyridinylamino)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
5-(2-Chlorobenzyl)-2-(2-pyridinylamino)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
(2E)-5-(2-Chlorobenzyl)-2-(pyridin-2-ylimino)-1,3-thiazolidin-4-one
(2E)-5-[(2-chlorophenyl)methyl]-2-(pyridin-2-ylimino)-1,3-thiazolidin-4-one
(2Z)-5-[(2-CHLOROPHENYL)METHYL]-2-PYRIDIN-2-YLIMINO-1,3-THIAZOLIDIN-4-ONE
4-Thiazolidinone, 5-[(2-chlorophenyl)methyl]-2-(2-pyridinylimino)-, (2E)-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 479.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 244.0±28.2 °C
    Index of Refraction: 1.700
    Molar Refractivity: 86.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 89.13
    ACD/KOC (pH 5.5): 865.46
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 89.25
    ACD/KOC (pH 7.4): 866.67
    Polar Surface Area: 80 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 56.1±7.0 dyne/cm
    Molar Volume: 223.8±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-009  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  76.34
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1309.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -14.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0802
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8663  (months      )
   Biowin4 (Primary Survey Model) :   3.0282  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3958
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0487
 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):  1.92E-005 Pa (1.44E-007 mm Hg)
  Log Koa (Koawin est  ): 16.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  1.15E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0423 E-12 cm3/molecule-sec
      Half-Life =     0.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.434E+005
      Log Koc:  5.157 

 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 = 1.195 (BCF = 15.67)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.958E+012  hours   (2.899E+011 days)
    Half-Life from Model Lake : 7.591E+013  hours   (3.163E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       7.99e-009       10.7         1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 2.33e+003 hr

    Click to predict properties on the Chemicalize site


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