ChemSpider 2D Image | (2E)-3-Phenyl-N-{5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2-yl}acrylamide | C20H15F3N2OS

(2E)-3-Phenyl-N-{5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2-yl}acrylamide

  • Molecular FormulaC20H15F3N2OS
  • Average mass388.406 Da
  • Monoisotopic mass388.085724 Da
  • ChemSpider ID948251

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Phenyl-N-{5-[3-(trifluormethyl)benzyl]-1,3-thiazol-2-yl}acrylamid [German] [ACD/IUPAC Name]
(2E)-3-Phenyl-N-{5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2-yl}acrylamide [ACD/IUPAC Name]
(2E)-3-Phényl-N-{5-[3-(trifluorométhyl)benzyl]-1,3-thiazol-2-yl}acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-phenyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-thiazolyl]-, (2E)- [ACD/Index Name]
(2E)-3-phenyl-N-(5-{[3-(trifluoromethyl)phenyl]methyl}(1,3-thiazol-2-yl))prop-2-enamide
(2E)-3-phenyl-N-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-yl)prop-2-enamide
(2E)-3-phenyl-N-{5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2-yl}prop-2-enamide
(E)-3-phenyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide
292057-05-7 [RN]
3-Phenyl-N-[5-(3-trifluoromethyl-benzyl)-thiazol-2-yl]-acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01055420 [DBID]
ZINC00848295 [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: 1.630
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4342.36
ACD/KOC (pH 5.5): 13941.58
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 2678.25
ACD/KOC (pH 7.4): 8598.80
Polar Surface Area: 70 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 287.0±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.02452
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.907E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -11.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4351
   Biowin2 (Non-Linear Model)     :   0.0427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7208  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1547  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2258
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7367
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 17.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  8.39E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9397 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  31.5997 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.435 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.062 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.821E+005
      Log Koc:  5.893 

 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 = 3.960 (BCF = 9116)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.439E+010  hours   (5.995E+008 days)
    Half-Life from Model Lake :  1.57E+011  hours   (6.54E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       9.75e-006       6.63         1000       
   Water     1.14            4.32e+003    1000       
   Soil      60              8.64e+003    1000       
   Sediment  38.9            3.89e+004    0          
     Persistence Time: 1.31e+004 hr

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