ChemSpider 2D Image | 6-PHENYL-2,3-DIHYDROIMIDAZO(2,1-B)THIAZOLE | C11H10N2S

6-PHENYL-2,3-DIHYDROIMIDAZO(2,1-B)THIAZOLE

  • Molecular FormulaC11H10N2S
  • Average mass202.275 Da
  • Monoisotopic mass202.056473 Da
  • ChemSpider ID382778

More details:

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

4335-28-8 [RN]
6-PHENYL-2,3-DIHYDROIMIDAZO(2,1-B)THIAZOLE
6-Phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol [German] [ACD/IUPAC Name]
6-PHENYL-2,3-DIHYDROIMIDAZO[2,1-B][1,3]THIAZOLE [ACD/IUPAC Name]
6-Phényl-2,3-dihydroimidazo[2,1-b][1,3]thiazole [French] [ACD/IUPAC Name]
Imidazo[2,1-b]thiazole, 2,3-dihydro-6-phenyl- [ACD/Index Name]
2,3-diidro-6-fenilimidazo<2,1-b>tiazolo
3-phenyl-6-thia-1,4-diazabicyclo[3.3.0]octa-2,4-diene
4335-29-9 [RN]
6-Phenyl-2,3-dihydroimidazo[2,1-b]thiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KEA4JRD166 [DBID]
A0115/0005069 [DBID]
AG-690/09411003 [DBID]
BAS 07354441 [DBID]
CBDivE_009287 [DBID]
CCRIS 4693 [DBID]
EU-0006043 [DBID]
IFLab1_001406 [DBID]
MLS000527785 [DBID]
NSC315222 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 421.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 208.7±26.8 °C
    Index of Refraction: 1.713
    Molar Refractivity: 60.4±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 48.86
    ACD/KOC (pH 5.5): 534.11
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.70
    ACD/KOC (pH 7.4): 641.66
    Polar Surface Area: 43 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 154.1±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-006  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  53.2
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.605E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -5.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7793
   Biowin2 (Non-Linear Model)     :   0.8739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7742  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1991
   Biowin6 (MITI Non-Linear Model):   0.1072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2417
 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):  0.003 Pa (2.25E-005 mm Hg)
  Log Koa (Koawin est  ): 8.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.001 
       Octanol/air (Koa) model:  0.000191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0349 
       Mackay model           :  0.0741 
       Octanol/air (Koa) model:  0.015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2673 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0545 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2212
      Log Koc:  3.345 

 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 = 1.918 (BCF = 82.76)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.053E+004  hours   (438.7 days)
    Half-Life from Model Lake :  1.15E+005  hours   (4791 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.368           5.32         1000       
   Water     22.4            360          1000       
   Soil      76.4            720          1000       
   Sediment  0.812           3.24e+003    0          
     Persistence Time: 524 hr

    Click to predict properties on the Chemicalize site


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