ChemSpider 2D Image | (6-Chloroimidazo[2,1-b]thiazol-5-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate | C14H11ClN2O2S2

(6-Chloroimidazo[2,1-b]thiazol-5-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

  • Molecular FormulaC14H11ClN2O2S2
  • Average mass338.832 Da
  • Monoisotopic mass337.995056 Da
  • ChemSpider ID1768418

More details:

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

(6-Chlorimidazo[2,1-b][1,3]thiazol-5-yl)methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-carboxylat [German] [ACD/IUPAC Name]
(6-Chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate [ACD/IUPAC Name]
(6-Chloroimidazo[2,1-b]thiazol-5-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
4H-Cyclopenta[b]thiophene-2-carboxylic acid, 5,6-dihydro-, (6-chloroimidazo[2,1-b]thiazol-5-yl)methyl ester [ACD/Index Name]
5,6-Dihydro-4H-cyclopenta[b]thiophène-2-carboxylate de (6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)méthyle [French] [ACD/IUPAC Name]
554423-97-1 [RN]

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

ZINC03250189 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.802
Molar Refractivity: 86.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 781.01
ACD/KOC (pH 5.5): 4092.05
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 782.39
ACD/KOC (pH 7.4): 4099.31
Polar Surface Area: 100 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 69.6±7.0 dyne/cm
Molar Volume: 201.6±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-009  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.09197
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.244E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -10.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6322
   Biowin2 (Non-Linear Model)     :   0.6951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3069  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0038
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0498
 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):  1.45E-005 Pa (1.09E-007 mm Hg)
  Log Koa (Koawin est  ): 14.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.882 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3890 E-12 cm3/molecule-sec
      Half-Life =     1.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5034
      Log Koc:  3.702 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.708 (BCF = 510.3)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.302E+008  hours   (3.459E+007 days)
    Half-Life from Model Lake : 9.057E+009  hours   (3.774E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.000107        27.3         1000       
   Water     10.2            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  6.51            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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