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ChemSpider 2D Image | 2-{4-[2-(Trifluoromethyl)benzoyl]-1-piperazinyl}-1,3-thiazole-5-carboxamide | C16H15F3N4O2S

2-{4-[2-(Trifluoromethyl)benzoyl]-1-piperazinyl}-1,3-thiazole-5-carboxamide

  • Molecular FormulaC16H15F3N4O2S
  • Average mass384.376 Da
  • Monoisotopic mass384.086792 Da
  • ChemSpider ID10147077

More details:

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

2-{4-[2-(Trifluormethyl)benzoyl]-1-piperazinyl}-1,3-thiazol-5-carboxamid [German] [ACD/IUPAC Name]
2-{4-[2-(Trifluoromethyl)benzoyl]-1-piperazinyl}-1,3-thiazole-5-carboxamide [ACD/IUPAC Name]
2-{4-[2-(Trifluorométhyl)benzoyl]-1-pipérazinyl}-1,3-thiazole-5-carboxamide [French] [ACD/IUPAC Name]
2-{4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl}-1,3-thiazole-5-carboxamide
5-Thiazolecarboxamide, 2-[4-[2-(trifluoromethyl)benzoyl]-1-piperazinyl]- [ACD/Index Name]
916888-66-9 [RN]
2-(4-(2-(Trifluoromethyl)benzoyl)piperazin-1-yl)thiazole-5-carboxamide
2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide
5-Hydroxyquinoline
6053-46-9 [RN]
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 602.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 317.9±34.3 °C
    Index of Refraction: 1.596
    Molar Refractivity: 90.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.20
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 3.51
    ACD/KOC (pH 5.5): 83.45
    ACD/LogD (pH 7.4): 1.07
    ACD/BCF (pH 7.4): 3.82
    ACD/KOC (pH 7.4): 90.81
    Polar Surface Area: 108 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 264.7±3.0 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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-011  (Modified Grain method)
    Subcooled liquid VP: 4.36E-009 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):  90.59
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1031.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.641E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -14.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2592
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4736  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1416  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0908
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3317
 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):  5.81E-007 Pa (4.36E-009 mm Hg)
  Log Koa (Koawin est  ): 16.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.16 
       Octanol/air (Koa) model:  1.63E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0241 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2976
      Log Koc:  3.474 

 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 = 0.766 (BCF = 5.828)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.918E+013  hours   (1.632E+012 days)
    Half-Life from Model Lake : 4.274E+014  hours   (1.781E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       4.45e-008       8.02         1000       
   Water     26.2            4.32e+003    1000       
   Soil      73.8            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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