ChemSpider 2D Image | (2Z)-3-[(4-Ethylphenyl)amino]-2-[4-(3-oxo-3H-benzo[f]chromen-2-yl)-1,3-thiazol-2-yl]acrylonitrile | C27H19N3O2S

(2Z)-3-[(4-Ethylphenyl)amino]-2-[4-(3-oxo-3H-benzo[f]chromen-2-yl)-1,3-thiazol-2-yl]acrylonitrile

  • Molecular FormulaC27H19N3O2S
  • Average mass449.524 Da
  • Monoisotopic mass449.119812 Da
  • ChemSpider ID1464340

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-[(4-Ethylphenyl)amino]-2-[4-(3-oxo-3H-benzo[f]chromen-2-yl)-1,3-thiazol-2-yl]acrylonitril [German] [ACD/IUPAC Name]
(2Z)-3-[(4-Ethylphenyl)amino]-2-[4-(3-oxo-3H-benzo[f]chromen-2-yl)-1,3-thiazol-2-yl]acrylonitrile [ACD/IUPAC Name]
(2Z)-3-[(4-Éthylphényl)amino]-2-[4-(3-oxo-3H-benzo[f]chromén-2-yl)-1,3-thiazol-2-yl]acrylonitrile [French] [ACD/IUPAC Name]
2-Thiazoleacetonitrile, α-[[(4-ethylphenyl)amino]methylene]-4-(3-oxo-3H-naphtho[2,1-b]pyran-2-yl)-, (αZ)- [ACD/Index Name]
(2Z)-3-[(4-ethylphenyl)amino]-2-[4-(3-oxo-3H-benzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
(Z)-3-(4-ethylanilino)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
3-(4-Ethyl-phenylamino)-2-[4-(3-oxo-3H-benzo[f]chromen-2-yl)-thiazol-2-yl]-acrylonitrile
372495-91-5 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 686.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.6±3.0 kJ/mol
    Flash Point: 368.9±34.3 °C
    Index of Refraction: 1.728
    Molar Refractivity: 131.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.69
    ACD/LogD (pH 5.5): 5.60
    ACD/BCF (pH 5.5): 10536.75
    ACD/KOC (pH 5.5): 26365.86
    ACD/LogD (pH 7.4): 5.60
    ACD/BCF (pH 7.4): 10536.82
    ACD/KOC (pH 7.4): 26366.04
    Polar Surface Area: 103 Å2
    Polarizability: 52.2±0.5 10-24cm3
    Surface Tension: 69.2±3.0 dyne/cm
    Molar Volume: 330.5±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-016  (Modified Grain method)
    Subcooled liquid VP: 8.17E-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):  0.03051
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030223 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 :   4.29E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.609E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -15.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8356
   Biowin2 (Non-Linear Model)     :   0.9823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0538  (months      )
   Biowin4 (Primary Survey Model) :   3.1860  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3200
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6680
 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):  1.09E-010 Pa (8.17E-013 mm Hg)
  Log Koa (Koawin est  ): 20.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E+004 
       Octanol/air (Koa) model:  2.12E+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 = 110.7418 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 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    :  1.913E+006
      Log Koc:  6.282 

 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 = 3.291 (BCF = 1956)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.894E+014  hours   (1.206E+013 days)
    Half-Life from Model Lake : 3.157E+015  hours   (1.315E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       3.7e-005        0.74         1000       
   Water     5.42            1.44e+003    1000       
   Soil      70.2            2.88e+003    1000       
   Sediment  24.4            1.3e+004     0          
     Persistence Time: 3.74e+003 hr

    Click to predict properties on the Chemicalize site


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