ChemSpider 2D Image | 2-Oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethyl 2-(allylamino)-1,3-thiazole-4-carboxylate | C16H14F3N3O3S

2-Oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethyl 2-(allylamino)-1,3-thiazole-4-carboxylate

  • Molecular FormulaC16H14F3N3O3S
  • Average mass385.361 Da
  • Monoisotopic mass385.070801 Da
  • ChemSpider ID4015348

More details:

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

2-(Allylamino)-1,3-thiazole-4-carboxylate de 2-oxo-2-{[2-(trifluorométhyl)phényl]amino}éthyle [French] [ACD/IUPAC Name]
2-Oxo-2-{[2-(trifluormethyl)phenyl]amino}ethyl-2-(allylamino)-1,3-thiazol-4-carboxylat [German] [ACD/IUPAC Name]
2-Oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethyl 2-(allylamino)-1,3-thiazole-4-carboxylate [ACD/IUPAC Name]
4-Thiazolecarboxylic acid, 2-(2-propen-1-ylamino)-, 2-oxo-2-[[2-(trifluoromethyl)phenyl]amino]ethyl ester [ACD/Index Name]

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

ZINC06904954 [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: 1.600
Molar Refractivity: 91.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.54
ACD/KOC (pH 5.5): 1003.55
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.55
ACD/KOC (pH 7.4): 1003.59
Polar Surface Area: 109 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 268.6±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-010  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  6.693
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.409E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -14.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1942
   Biowin2 (Non-Linear Model)     :   0.0366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7857  (months      )
   Biowin4 (Primary Survey Model) :   3.3434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0890
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4835
 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):  4.09E-006 Pa (3.07E-008 mm Hg)
  Log Koa (Koawin est  ): 17.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  7.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1211 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.281 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.401E+004
      Log Koc:  4.146 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.281E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.434  days   
  Kb Half-Life at pH 7:       2.366  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.780 (BCF = 60.29)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.841E+012  hours   (3.684E+011 days)
    Half-Life from Model Lake : 9.645E+013  hours   (4.019E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       2.65e-008       5.1          1000       
   Water     9.86            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.421           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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