ChemSpider 2D Image | Ethyl 2-{[3-(trifluoromethyl)benzoyl]amino}-1,3-thiazole-4-carboxylate | C14H11F3N2O3S

Ethyl 2-{[3-(trifluoromethyl)benzoyl]amino}-1,3-thiazole-4-carboxylate

  • Molecular FormulaC14H11F3N2O3S
  • Average mass344.309 Da
  • Monoisotopic mass344.044250 Da
  • ChemSpider ID648410

More details:

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

2-{[3-(Trifluorométhyl)benzoyl]amino}-1,3-thiazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazolecarboxylic acid, 2-[[3-(trifluoromethyl)benzoyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-{[3-(trifluoromethyl)benzoyl]amino}-1,3-thiazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-2-{[3-(trifluormethyl)benzoyl]amino}-1,3-thiazol-4-carboxylat [German] [ACD/IUPAC Name]
330189-97-4 [RN]
ethyl 2-(3-(trifluoromethyl)benzamido)thiazole-4-carboxylate
ETHYL 2-[[3-(TRIFLUOROMETHYL)BENZOYL]AMINO]-1,3-THIAZOLE-4-CARBOXYLATE
ethyl 2-[3-(trifluoromethyl)benzamido]-1,3-thiazole-4-carboxylate
MFCD01932092

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

EU-0004071 [DBID]
ZINC00180482 [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: 1.573
    Molar Refractivity: 78.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 275.93
    ACD/KOC (pH 5.5): 1882.08
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 31.68
    ACD/KOC (pH 7.4): 216.07
    Polar Surface Area: 97 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 238.9±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-009  (Modified Grain method)
    Subcooled liquid VP: 3.9E-007 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):  4.296
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.445E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -11.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4475
   Biowin2 (Non-Linear Model)     :   0.3145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0113  (months      )
   Biowin4 (Primary Survey Model) :   3.5110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3012
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0907
 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):  5.2E-005 Pa (3.9E-007 mm Hg)
  Log Koa (Koawin est  ): 15.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0577 
       Octanol/air (Koa) model:  511 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.676 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1845 E-12 cm3/molecule-sec
      Half-Life =     4.896 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1214
      Log Koc:  3.084 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.179 (BCF = 151.1)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.682E+010  hours   (7.007E+008 days)
    Half-Life from Model Lake : 1.835E+011  hours   (7.644E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       1.2e-006        118          1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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