ChemSpider 2D Image | 2,3-Dihydroimidazo[2,1-b][1,3]thiazole 1-oxide | C5H6N2OS

2,3-Dihydroimidazo[2,1-b][1,3]thiazole 1-oxide

  • Molecular FormulaC5H6N2OS
  • Average mass142.179 Da
  • Monoisotopic mass142.020081 Da
  • ChemSpider ID169747

More details:

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

1-Oxyde de 2,3-dihydroimidazo[2,1-b][1,3]thiazole [French] [ACD/IUPAC Name]
2,3-Dihydroimidazo[2,1-b][1,3]thiazol-1-oxid [German] [ACD/IUPAC Name]
2,3-Dihydroimidazo[2,1-b][1,3]thiazole 1-oxide [ACD/IUPAC Name]
Imidazo[2,1-b]thiazole, 2,3-dihydro-, 1-oxide [ACD/Index Name]
136575-75-2 [RN]
15854-11-2 [RN]
2,3-Dihydroimidazo(2,1b)thiazole 1-oxide
DHITO
Imidazo[2,1-b]thiazole,2,3-dihydro-, 1-oxide
MFCD28161704

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

Density: 1.8±0.1 g/cm3
Boiling Point: 390.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 189.8±23.2 °C
Index of Refraction: 1.862
Molar Refractivity: 36.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.34
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.29
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.31
Polar Surface Area: 54 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 105.2±7.0 dyne/cm
Molar Volume: 80.4±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000557 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):  1.452e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -8.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6799
   Biowin2 (Non-Linear Model)     :   0.7290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8850  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3451
   Biowin6 (MITI Non-Linear Model):   0.2962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4052
 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):  0.0743 Pa (0.000557 mm Hg)
  Log Koa (Koawin est  ): 9.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.04E-005 
       Octanol/air (Koa) model:  0.000701 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00146 
       Mackay model           :  0.00322 
       Octanol/air (Koa) model:  0.0531 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.1668 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.19
      Log Koc:  1.086 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.074E+007  hours   (4.475E+005 days)
    Half-Life from Model Lake : 1.172E+008  hours   (4.882E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00147         3.46         1000       
   Water     35.5            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 602 hr

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