ChemSpider 2D Image | N-(4-Chlorophenyl)-2-(3-oxo-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-2-yl)acetamide | C13H12ClN3O2S

N-(4-Chlorophenyl)-2-(3-oxo-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-2-yl)acetamide

  • Molecular FormulaC13H12ClN3O2S
  • Average mass309.771 Da
  • Monoisotopic mass309.033875 Da
  • ChemSpider ID2211131

More details:

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

Imidazo[2,1-b]thiazole-2-acetamide, N-(4-chlorophenyl)-2,3,5,6-tetrahydro-3-oxo- [ACD/Index Name]
N-(4-Chlorophenyl)-2-(3-oxo-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-2-yl)acetamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-(3-oxo-2,3,5,6-tétrahydroimidazo[2,1-b][1,3]thiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-2-(3-oxo-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
501112-20-5 [RN]
N-(4-chlorophenyl)-2-(3-oxo(2H-2-imidazolino[2,1-b]1,3-thiazolidin-2-yl))acetamide
N-(4-chlorophenyl)-2-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl)acetamide

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

EU-0048123 [DBID]
MLS000063502 [DBID]
SMR000072347 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.744
    Molar Refractivity: 79.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.14
    ACD/LogD (pH 5.5): 1.49
    ACD/BCF (pH 5.5): 7.99
    ACD/KOC (pH 5.5): 154.02
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 8.00
    ACD/KOC (pH 7.4): 154.15
    Polar Surface Area: 87 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 65.7±7.0 dyne/cm
    Molar Volume: 195.0±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-008 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):  513.8
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  667.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.473E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -13.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8380
   Biowin2 (Non-Linear Model)     :   0.8784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1996  (months      )
   Biowin4 (Primary Survey Model) :   3.6463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1842
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2582
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 15.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1341 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1249
      Log Koc:  3.097 

 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 = 0.491 (BCF = 3.099)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.421E+012  hours   (5.922E+010 days)
    Half-Life from Model Lake : 1.551E+013  hours   (6.461E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       7.43e-007       5.56         1000       
   Water     33.5            1.44e+003    1000       
   Soil      66.4            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.52e+003 hr

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