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ChemSpider 2D Image | 6-CHLOROIMIDAZO[2,1-B]THIAZOLE | C5H3ClN2S

6-CHLOROIMIDAZO[2,1-B]THIAZOLE

  • Molecular FormulaC5H3ClN2S
  • Average mass158.609 Da
  • Monoisotopic mass157.970551 Da
  • ChemSpider ID629881

More details:

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

23576-81-0 [RN]
6-Chlorimidazo[2,1-b][1,3]thiazol [German] [ACD/IUPAC Name]
6-Chloro-imidazo(2,1-b)thiazole
6-Chloroimidazo[2,1-b][1,3]thiazole [ACD/IUPAC Name]
6-Chloroimidazo[2,1-b][1,3]thiazole [French] [ACD/IUPAC Name]
6-CHLOROIMIDAZO[2,1-B]THIAZOLE
Imidazo[2,1-b]thiazole, 6-chloro- [ACD/Index Name]
MFCD00173802 [MDL number]
(R)-N-Methyl-γ-(2-methylphenoxy)-benzenepropanamine hydrochloride;(R)-N-methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine hydrochloride;Atomoxetine hydrochloride
[23576-81-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00124263 [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: 1.781
Molar Refractivity: 39.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.49
ACD/KOC (pH 5.5): 311.16
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.87
ACD/KOC (pH 7.4): 316.69
Polar Surface Area: 46 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 65.1±7.0 dyne/cm
Molar Volume: 95.1±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000286  (Modified Grain method)
    Subcooled liquid VP: 0.00128 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):  873.3
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  382.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.835E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -6.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4896
   Biowin2 (Non-Linear Model)     :   0.2211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6421  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2711
   Biowin6 (MITI Non-Linear Model):   0.1288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 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):  0.171 Pa (0.00128 mm Hg)
  Log Koa (Koawin est  ): 8.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  0.000112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000635 
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.00888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9242 E-12 cm3/molecule-sec
      Half-Life =     2.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.82
      Log Koc:  1.977 

 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 = 1.014 (BCF = 10.32)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.103E+004  hours   (3376 days)
    Half-Life from Model Lake : 8.841E+005  hours   (3.684E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.077           52.1         1000       
   Water     19.6            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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