ChemSpider 2D Image | (2E)-2-Cyano-3-(4-fluorophenyl)-N-[5-(4-methylbenzyl)-1,3-thiazol-2-yl]acrylamide | C21H16FN3OS

(2E)-2-Cyano-3-(4-fluorophenyl)-N-[5-(4-methylbenzyl)-1,3-thiazol-2-yl]acrylamide

  • Molecular FormulaC21H16FN3OS
  • Average mass377.435 Da
  • Monoisotopic mass377.099823 Da
  • ChemSpider ID1006462

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyano-3-(4-fluorophenyl)-N-[5-(4-methylbenzyl)-1,3-thiazol-2-yl]acrylamide [ACD/IUPAC Name]
2-Propenamide, 2-cyano-3-(4-fluorophenyl)-N-[5-[(4-methylphenyl)methyl]-2-thiazolyl]-, (2E)- [ACD/Index Name]
(2E)-2-cyano-3-(4-fluorophenyl)-N-[5-(4-methylbenzyl)-1,3-thiazol-2-yl]prop-2-enamide
(2E)-2-cyano-3-(4-fluorophenyl)-N-{5-[(4-methylphenyl)methyl](1,3-thiazol-2-yl)}prop-2-enamide
(2E)-2-cyano-3-(4-fluorophenyl)-N-{5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl}prop-2-enamide
(E)-2-cyano-3-(4-fluorophenyl)-N-(5-(4-methylbenzyl)thiazol-2-yl)acrylamide
(E)-2-cyano-3-(4-fluorophenyl)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
2-Cyano-3-(4-fluoro-phenyl)-N-[5-(4-methyl-benzyl)-thiazol-2-yl]-acrylamide
468771-19-9 [RN]

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

ZINC00954295 [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: 1.673
    Molar Refractivity: 106.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 353.42
    ACD/KOC (pH 5.5): 1424.22
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 24.76
    ACD/KOC (pH 7.4): 99.78
    Polar Surface Area: 94 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 283.7±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-012  (Modified Grain method)
    Subcooled liquid VP: 3.09E-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):  0.01297
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6209 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 :   2.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.442E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -14.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3844
   Biowin2 (Non-Linear Model)     :   0.0122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6718  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1292
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1577
 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):  4.12E-008 Pa (3.09E-010 mm Hg)
  Log Koa (Koawin est  ): 21.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  72.8 
       Octanol/air (Koa) model:  3.13E+008 
   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 =  20.1336 E-12 cm3/molecule-sec
      Half-Life =     0.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.375 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   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    :  1.741E+005
      Log Koc:  5.241 

 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 = 4.031 (BCF = 1.074e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.292E+013  hours   (1.788E+012 days)
    Half-Life from Model Lake : 4.683E+014  hours   (1.951E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       1.3e-007        12.2         1000       
   Water     1.05            4.32e+003    1000       
   Soil      58.8            8.64e+003    1000       
   Sediment  40.2            3.89e+004    0          
     Persistence Time: 1.34e+004 hr

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