ChemSpider 2D Image | N-[4-({(Z)-2-Cyano-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]vinyl}amino)phenyl]acetamide | C23H16N4O3S

N-[4-({(Z)-2-Cyano-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]vinyl}amino)phenyl]acetamide

  • Molecular FormulaC23H16N4O3S
  • Average mass428.463 Da
  • Monoisotopic mass428.094299 Da
  • ChemSpider ID1412672

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetamide, N-[4-[[(Z)-2-cyano-2-[4-(2-oxo-2H-1-benzopyran-3-yl)-2-thiazolyl]ethenyl]amino]phenyl]- [ACD/Index Name]
N-[4-({(Z)-2-Cyan-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]vinyl}amino)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-({(Z)-2-Cyano-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]vinyl}amino)phenyl]acetamide [ACD/IUPAC Name]
N-[4-({(Z)-2-Cyano-2-[4-(2-oxo-2H-chromén-3-yl)-1,3-thiazol-2-yl]vinyl}amino)phényl]acétamide [French] [ACD/IUPAC Name]
(Z)-N-(4-((2-cyano-2-(4-(2-oxo-2H-chromen-3-yl)thiazol-2-yl)vinyl)amino)phenyl)acetamide
342592-90-9 [RN]
N-(4-{[(1Z)-2-cyano-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]eth-1-en-1-yl]amino}phenyl)acetamide
N-[4-({2-Cyano-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]vinyl}amino)phenyl]acetamide [ACD/IUPAC Name]
N-[4-[[(Z)-2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
YSOPTHGVPUUTJL-VBKFSLOCSA-N

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

AE-848/37031113 [DBID]
ZINC02158045 [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: 1.731
    Molar Refractivity: 118.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 69.25
    ACD/KOC (pH 5.5): 722.72
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 69.25
    ACD/KOC (pH 7.4): 722.73
    Polar Surface Area: 132 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 78.1±3.0 dyne/cm
    Molar Volume: 296.6±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-016  (Modified Grain method)
    Subcooled liquid VP: 1.72E-013 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):  18.66
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.746E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -20.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0011
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1210  (months      )
   Biowin4 (Primary Survey Model) :   3.4904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0915
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9232
 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):  2.29E-011 Pa (1.72E-013 mm Hg)
  Log Koa (Koawin est  ): 22.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+005 
       Octanol/air (Koa) model:  2.1E+010 
   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 =  64.3026 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.996 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.304998 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.087 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    :  7.431E+004
      Log Koc:  4.871 

 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 = 0.898 (BCF = 7.915)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.523E+019  hours   (1.468E+018 days)
    Half-Life from Model Lake : 3.843E+020  hours   (1.601E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       2.89e-009       0.854        1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.97e+003 hr

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