ChemSpider 2D Image | Benzamide, 4-tert-butyl-N-(5-oxo-6-trifluoromethyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazol-6-yl)- | C17H18F3N3O2S

Benzamide, 4-tert-butyl-N-(5-oxo-6-trifluoromethyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazol-6-yl)-

  • Molecular FormulaC17H18F3N3O2S
  • Average mass385.404 Da
  • Monoisotopic mass385.107178 Da
  • ChemSpider ID2239429

More details:

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

4-(2-Methyl-2-propanyl)-N-[5-oxo-6-(trifluormethyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]benzamid [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-[5-oxo-6-(trifluoromethyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]benzamide [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-[5-oxo-6-(trifluorométhyl)-2,3,5,6-tétrahydroimidazo[2,1-b][1,3]thiazol-6-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(1,1-dimethylethyl)-N-[2,3,5,6-tetrahydro-5-oxo-6-(trifluoromethyl)imidazo[2,1-b]thiazol-6-yl]- [ACD/Index Name]
Benzamide, 4-tert-butyl-N-(5-oxo-6-trifluoromethyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazol-6-yl)-
[4-(tert-butyl)phenyl]-N-[5-oxo-6-(trifluoromethyl)(2H,3H-2-imidazolino[2,1-b]1,3-thiazolidin-6-yl)]carboxamide
4-tert-Butyl-N-(5-oxo-6-trifluoromethyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazol-6-yl)-benzamide
4-tert-butyl-N-[5-oxo-6-(trifluoromethyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]benzamide

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

A3281/0139610 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.603
Molar Refractivity: 93.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.09
ACD/KOC (pH 5.5): 1165.99
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 134.07
ACD/KOC (pH 7.4): 1157.21
Polar Surface Area: 87 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 272.1±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27E-011  (Modified Grain method)
    Subcooled liquid VP: 1.02E-008 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):  1.449
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.894E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -8.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0961
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3019  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1213  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0797
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8286
 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):  1.36E-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 12.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  0.607 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8672 E-12 cm3/molecule-sec
      Half-Life =     0.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.948E+004
      Log Koc:  4.596 

 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 = 2.379 (BCF = 239.5)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.162E+007  hours   (4.842E+005 days)
    Half-Life from Model Lake : 1.268E+008  hours   (5.283E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.0164          17.3         1000       
   Water     4.33            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  1.86            3.89e+004    0          
     Persistence Time: 7.44e+003 hr

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