ChemSpider 2D Image | Ethyl imidazo[2,1-b]thiazole-6-carboxylate | C8H8N2O2S

Ethyl imidazo[2,1-b]thiazole-6-carboxylate

  • Molecular FormulaC8H8N2O2S
  • Average mass196.226 Da
  • Monoisotopic mass196.030655 Da
  • ChemSpider ID5381363

More details:

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

64951-04-8 [RN]
Ethyl imidazo[2,1-b][1,3]thiazole-6-carboxylate [ACD/IUPAC Name]
Ethyl imidazo[2,1-b]thiazole-6-carboxylate
Ethyl-imidazo[2,1-b][1,3]thiazol-6-carboxylat [German] [ACD/IUPAC Name]
Imidazo[2,1-b][1,3]thiazole-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Imidazo[2,1-b]thiazole-6-carboxylic acid, ethyl ester [ACD/Index Name]
[64951-04-8] [RN]
6-(Ethoxycarbonyl)imidazo[2,1-b][1,3]thiazole
AGN-PC-0LW844
ANW-50473
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02549451 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.669
    Molar Refractivity: 51.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 23.34
    ACD/KOC (pH 5.5): 331.45
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 23.42
    ACD/KOC (pH 7.4): 332.68
    Polar Surface Area: 72 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 55.4±7.0 dyne/cm
    Molar Volume: 137.2±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000107 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):  1075
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3539.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.618E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -8.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8283
   Biowin2 (Non-Linear Model)     :   0.9866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9057  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7936  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5466
   Biowin6 (MITI Non-Linear Model):   0.5291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6681
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0143 Pa (0.000107 mm Hg)
  Log Koa (Koawin est  ): 10.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00021 
       Octanol/air (Koa) model:  0.00465 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00754 
       Mackay model           :  0.0165 
       Octanol/air (Koa) model:  0.271 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9245 E-12 cm3/molecule-sec
      Half-Life =     2.725 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.6
      Log Koc:  1.704 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.769 (BCF = 5.869)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.811E+006  hours   (3.255E+005 days)
    Half-Life from Model Lake : 8.521E+007  hours   (3.55E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.00206         65.4         1000       
   Water     23.8            360          1000       
   Soil      76.1            720          1000       
   Sediment  0.0767          3.24e+003    0          
     Persistence Time: 699 hr

    Click to predict properties on the Chemicalize site


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