ChemSpider 2D Image | N-{2-[(E)-1-Cyano-2-(4-fluorophenyl)vinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl}acetamide | C21H16FN3OS

N-{2-[(E)-1-Cyano-2-(4-fluorophenyl)vinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl}acetamide

  • Molecular FormulaC21H16FN3OS
  • Average mass377.435 Da
  • Monoisotopic mass377.099823 Da
  • ChemSpider ID4703989

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetamide, N-[2-[(E)-1-cyano-2-(4-fluorophenyl)ethenyl]-4-(4-methylphenyl)-5-thiazolyl]- [ACD/Index Name]
N-{2-[(E)-1-Cyan-2-(4-fluorphenyl)vinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl}acetamid [German] [ACD/IUPAC Name]
N-{2-[(E)-1-Cyano-2-(4-fluorophenyl)vinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl}acetamide [ACD/IUPAC Name]
N-{2-[(E)-1-Cyano-2-(4-fluorophényl)vinyl]-4-(4-méthylphényl)-1,3-thiazol-5-yl}acétamide [French] [ACD/IUPAC Name]
488725-35-5 [RN]
N-[2-[(E)-1-cyano-2-(4-fluorophenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
N-{2-[(1E)-1-cyano-2-(4-fluorophenyl)vinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl}acetamide
N-{2-[(E)-1-cyano-2-(4-fluorophenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl}acetamide
N-{2-[1-Cyano-2-(4-fluoro-phenyl)-vinyl]-4-p-tolyl-thiazol-5-yl}-acetamide

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

ZINC04899361 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.667
    Molar Refractivity: 107.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1077.54
    ACD/KOC (pH 5.5): 5154.80
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1077.56
    ACD/KOC (pH 7.4): 5154.92
    Polar Surface Area: 94 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 287.4±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-013  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  0.5695
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.628E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -15.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3297
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7467  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0813
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0201
 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):  1.77E-008 Pa (1.33E-010 mm Hg)
  Log Koa (Koawin est  ): 19.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  169 
       Octanol/air (Koa) model:  4.49E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9907 E-12 cm3/molecule-sec
      Half-Life =     0.486 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.837 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.593E+005
      Log Koc:  5.202 

 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 = 2.550 (BCF = 354.8)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.124E+013  hours   (2.135E+012 days)
    Half-Life from Model Lake :  5.59E+014  hours   (2.329E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       4.22e-007       7.61         1000       
   Water     3.84            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.92            3.89e+004    0          
     Persistence Time: 8.3e+003 hr

    Click to predict properties on the Chemicalize site


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