ChemSpider 2D Image | (2Z)-2-Cyano-N-(1,3-thiazol-2-yl)-3-(5-{[3-(trifluoromethyl)phenoxy]methyl}-2-furyl)acrylamide | C19H12F3N3O3S

(2Z)-2-Cyano-N-(1,3-thiazol-2-yl)-3-(5-{[3-(trifluoromethyl)phenoxy]methyl}-2-furyl)acrylamide

  • Molecular FormulaC19H12F3N3O3S
  • Average mass419.377 Da
  • Monoisotopic mass419.055145 Da
  • ChemSpider ID12783152

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Cyan-N-(1,3-thiazol-2-yl)-3-(5-{[3-(trifluormethyl)phenoxy]methyl}-2-furyl)acrylamid [German] [ACD/IUPAC Name]
(2Z)-2-Cyano-N-(1,3-thiazol-2-yl)-3-(5-{[3-(trifluoromethyl)phenoxy]methyl}-2-furyl)acrylamide [ACD/IUPAC Name]
(2Z)-2-Cyano-N-(1,3-thiazol-2-yl)-3-(5-{[3-(trifluorométhyl)phénoxy]méthyl}-2-furyl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-N-2-thiazolyl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]-2-furanyl]-, (2Z)- [ACD/Index Name]
(2Z)-2-cyano-N-(1,3-thiazol-2-yl)-3-(5-{[3-(trifluoromethyl)phenoxy]methyl}furan-2-yl)prop-2-enamide
2-cyano-N-1,3-thiazol-2-yl-3-(5-{[3-(trifluoromethyl)phenoxy]methyl}-2-furyl)acrylamide
2-Cyano-N-thiazol-2-yl-3-[5-(3-trifluoromethyl-phenoxymethyl)-furan-2-yl]-acrylamide
MFCD06110233

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.625
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 142.03
ACD/KOC (pH 5.5): 695.20
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 11.86
ACD/KOC (pH 7.4): 58.04
Polar Surface Area: 116 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 284.8±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-012  (Modified Grain method)
    Subcooled liquid VP: 6.94E-010 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):  0.04038
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2328 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.277E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -15.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6765
   Biowin2 (Non-Linear Model)     :   0.7246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5647  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1856  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0736
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3981
 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):  9.25E-008 Pa (6.94E-010 mm Hg)
  Log Koa (Koawin est  ): 20.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.4 
       Octanol/air (Koa) model:  1.14E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.0605 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.923 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.077E+005
      Log Koc:  5.032 

 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 = 3.352 (BCF = 2251)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.253E+014  hours   (5.22E+012 days)
    Half-Life from Model Lake : 1.367E+015  hours   (5.695E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       2.63e-008       1.83         1000       
   Water     2.43            4.32e+003    1000       
   Soil      76.9            8.64e+003    1000       
   Sediment  20.7            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

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