ChemSpider 2D Image | 3-(3,4-Dichlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole | C11H8Cl2N2S

3-(3,4-Dichlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole

  • Molecular FormulaC11H8Cl2N2S
  • Average mass271.166 Da
  • Monoisotopic mass269.978516 Da
  • ChemSpider ID2490780

More details:

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

3-(3,4-Dichlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole [ACD/IUPAC Name]
3-(3,4-Dichlorophényl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole [French] [ACD/IUPAC Name]
3-(3,4-Dichlorphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol [German] [ACD/IUPAC Name]
Imidazo[2,1-b]thiazole, 3-(3,4-dichlorophenyl)-5,6-dihydro- [ACD/Index Name]
3-(3,4-Dichloro-phenyl)-5,6-dihydro-imidazo[2,1-b]thiazole
3-(3,4-dichlorophenyl)-5H,6H-imidazo[2,1-b][1,3]thiazole
36065-43-7 [RN]

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

ZINC00189113 [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: 416.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 205.9±31.5 °C
    Index of Refraction: 1.739
    Molar Refractivity: 69.6±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 205.35
    ACD/KOC (pH 5.5): 1517.68
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 232.85
    ACD/KOC (pH 7.4): 1720.85
    Polar Surface Area: 41 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 57.5±7.0 dyne/cm
    Molar Volume: 172.8±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-006  (Modified Grain method)
    Subcooled liquid VP: 7.49E-005 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):  6.012
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.718E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -7.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2536
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1867  (months      )
   Biowin4 (Primary Survey Model) :   3.1258  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0119
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5683
 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):  0.00999 Pa (7.49E-005 mm Hg)
  Log Koa (Koawin est  ): 11.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0003 
       Octanol/air (Koa) model:  0.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7895 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.893 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): 0.0171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.365E+004
      Log Koc:  4.374 

 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 = 2.434 (BCF = 271.8)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.779E+006  hours   (7.412E+004 days)
    Half-Life from Model Lake : 1.941E+007  hours   (8.086E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.00246         2.94         1000       
   Water     8.55            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.04            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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