ChemSpider 2D Image | Ethyl {2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetate | C14H12F3NO2S

Ethyl {2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetate

  • Molecular FormulaC14H12F3NO2S
  • Average mass315.311 Da
  • Monoisotopic mass315.054077 Da
  • ChemSpider ID2061997

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

{2-[4-(Trifluorométhyl)phényl]-1,3-thiazol-4-yl}acétate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazoleacetic acid, 2-[4-(trifluoromethyl)phenyl]-, ethyl ester [ACD/Index Name]
Ethyl {2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetate [ACD/IUPAC Name]
Ethyl-{2-[4-(trifluormethyl)phenyl]-1,3-thiazol-4-yl}acetat [German] [ACD/IUPAC Name]
2-[2-[4-(trifluoromethyl)phenyl]-4-thiazolyl]acetic acid ethyl ester
2-[4-(Trifluoromethyl)phenyl]thiazole-4-acetic acid ethyl ester
4-Phenyl-5-(trifluoromethyl)thiophene-3-sulphonylchloride
680215-52-5 [RN]
680215-92-3 [RN]
Ethyl 2-(2-(4-(trifluoromethyl)phenyl)thiazol-4-yl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00165908 [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: 378.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.6±30.7 °C
Index of Refraction: 1.519
Molar Refractivity: 72.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 565.66
ACD/KOC (pH 5.5): 3250.00
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 565.67
ACD/KOC (pH 7.4): 3250.02
Polar Surface Area: 67 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 240.2±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-006  (Modified Grain method)
    Subcooled liquid VP: 3.97E-005 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):  2.128
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.395E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -6.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3059
   Biowin2 (Non-Linear Model)     :   0.0771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0548  (months      )
   Biowin4 (Primary Survey Model) :   3.2788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2052
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3554
 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):  0.00529 Pa (3.97E-005 mm Hg)
  Log Koa (Koawin est  ): 10.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000567 
       Octanol/air (Koa) model:  0.0134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0201 
       Mackay model           :  0.0434 
       Octanol/air (Koa) model:  0.518 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2910 E-12 cm3/molecule-sec
      Half-Life =     2.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.776E+004
      Log Koc:  4.577 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.610 (BCF = 407.6)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.166E+005  hours   (4856 days)
    Half-Life from Model Lake : 1.272E+006  hours   (5.298E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.0389          59.8         1000       
   Water     8.26            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.1             1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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