ChemSpider 2D Image | 4-({(E)-2-Cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]vinyl}amino)benzamide | C21H18N4O3S

4-({(E)-2-Cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]vinyl}amino)benzamide

  • Molecular FormulaC21H18N4O3S
  • Average mass406.458 Da
  • Monoisotopic mass406.109955 Da
  • ChemSpider ID1370867

  • Double-bond stereo - Double-bond stereo

More details:

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

4-({(E)-2-Cyan-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]vinyl}amino)benzamid [German] [ACD/IUPAC Name]
4-({(E)-2-Cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]vinyl}amino)benzamide [ACD/IUPAC Name]
4-({(E)-2-Cyano-2-[4-(3,4-diméthoxyphényl)-1,3-thiazol-2-yl]vinyl}amino)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[[(E)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-2-thiazolyl]ethenyl]amino]- [ACD/Index Name]
(E)-4-((2-cyano-2-(4-(3,4-dimethoxyphenyl)thiazol-2-yl)vinyl)amino)benzamide
369392-39-2 [RN]
4-({(E)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl}amino)benzamide
4-[[(E)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
4-{[(1E)-2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]eth-1-en-1-yl]amino}benzamide
4-{2-Cyano-2-[4-(3,4-dimethoxy-phenyl)-thiazol-2-yl]-vinylamino}-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15427214 [DBID]
BAS 02590670 [DBID]
ZINC00875688 [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: 621.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 329.5±34.3 °C
    Index of Refraction: 1.663
    Molar Refractivity: 113.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 40.68
    ACD/KOC (pH 5.5): 493.89
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.68
    ACD/KOC (pH 7.4): 493.90
    Polar Surface Area: 139 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 305.7±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-015  (Modified Grain method)
    Subcooled liquid VP: 5.73E-012 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):  40.74
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.228 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 :   5.74E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.176E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -20.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1013
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9132  (months      )
   Biowin4 (Primary Survey Model) :   3.4474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0067
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6497
 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):  7.64E-010 Pa (5.73E-012 mm Hg)
  Log Koa (Koawin est  ): 22.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E+003 
       Octanol/air (Koa) model:  7.24E+009 
   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 =  85.4895 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.501 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    :  9640
      Log Koc:  3.984 

 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 = 0.716 (BCF = 5.205)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.056E+019  hours   (8.568E+017 days)
    Half-Life from Model Lake : 2.243E+020  hours   (9.347E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       1.38e-010       2.97         1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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