ChemSpider 2D Image | antafenite | C11H10N2S

antafenite

  • Molecular FormulaC11H10N2S
  • Average mass202.275 Da
  • Monoisotopic mass202.056473 Da
  • ChemSpider ID148939

More details:

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

( -)-5,6-Dihydro-6-phenylimidazo(2,1-b)thiazole
(±)-6-Phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole
15301-45-8 [RN]
6649-73-6 [RN]
6-Phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol [German] [ACD/IUPAC Name]
6-Phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole [ACD/IUPAC Name]
6-Phényl-5,6-dihydroimidazo[2,1-b][1,3]thiazole [French] [ACD/IUPAC Name]
6-PHENYL-5,6-DIHYDROIMIDAZO[2,1-B]THIAZOLE
89846μ42L
antafenita [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1964 [DBID]
R 8193 [DBID]
562E984WHP [DBID]
PE4ATZ9EHD [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 347.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 164.2±28.7 °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: 1.48
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 13.54
    ACD/KOC (pH 5.5): 219.52
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.67
    ACD/KOC (pH 7.4): 237.94
    Polar Surface Area: 41 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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.82E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000725 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):  231.6
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  479.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -7.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.788
      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)    :   0.1738
   Biowin6 (MITI Non-Linear Model):   0.1037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3431
 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):  0.0967 Pa (0.000725 mm Hg)
  Log Koa (Koawin est  ): 9.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1E-005 
       Octanol/air (Koa) model:  0.00151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00112 
       Mackay model           :  0.00248 
       Octanol/air (Koa) model:  0.108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.5309 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.354 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8652
      Log Koc:  3.937 

 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 = 1.342 (BCF = 21.97)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.678E+005  hours   (1.949E+004 days)
    Half-Life from Model Lake : 5.104E+006  hours   (2.126E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.0298          4.57         1000       
   Water     18.5            360          1000       
   Soil      81.3            720          1000       
   Sediment  0.165           3.24e+003    0          
     Persistence Time: 729 hr

    Click to predict properties on the Chemicalize site


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