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Search term: XUPHUUXPEHAWMI-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 6-[4-(methylthio)phenyl]imidazo[2,1-b][1,3]thiazole | C12H10N2S2

6-[4-(methylthio)phenyl]imidazo[2,1-b][1,3]thiazole

  • Molecular FormulaC12H10N2S2
  • Average mass246.351 Da
  • Monoisotopic mass246.028534 Da
  • ChemSpider ID1234462

More details:






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

6-[4-(Methylsulfanyl)phenyl]imidazo[2,1-b][1,3]thiazol [German] [ACD/IUPAC Name]
6-[4-(Methylsulfanyl)phenyl]imidazo[2,1-b][1,3]thiazole [ACD/IUPAC Name]
6-[4-(Méthylsulfanyl)phényl]imidazo[2,1-b][1,3]thiazole [French] [ACD/IUPAC Name]
6-[4-(methylthio)phenyl]imidazo[2,1-b][1,3]thiazole
Imidazo[2,1-b]thiazole, 6-[4-(methylthio)phenyl]- [ACD/Index Name]
102645-94-3 [RN]
1-imidazo[2,1-b]1,3-thiazolin-6-yl-4-methylthiobenzene
6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3]thiazole
6-(4-Methylsulfanyl-phenyl)-imidazo[2,1-b]thiazole
c12h10n2s2

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

IFLab1_001965 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.720
Molar Refractivity: 72.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 339.64
ACD/KOC (pH 5.5): 1687.09
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 923.15
ACD/KOC (pH 7.4): 4585.55
Polar Surface Area: 71 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 183.9±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-006 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):  10.58
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.017E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -8.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6303
   Biowin2 (Non-Linear Model)     :   0.3800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6548  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0372
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0885
 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):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 12.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  1.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2020 E-12 cm3/molecule-sec
      Half-Life =     0.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6921
      Log Koc:  3.840 

 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 = 2.338 (BCF = 217.9)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.342E+007  hours   (1.392E+006 days)
    Half-Life from Model Lake : 3.645E+008  hours   (1.519E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.00039         11.6         1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.31            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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