ChemSpider 2D Image | (2Z)-3-(3-Ethoxy-4-hydroxyphenyl)-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]acrylonitrile | C23H16N2O4S

(2Z)-3-(3-Ethoxy-4-hydroxyphenyl)-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]acrylonitrile

  • Molecular FormulaC23H16N2O4S
  • Average mass416.449 Da
  • Monoisotopic mass416.083069 Da
  • ChemSpider ID11725701
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-3-(3-Ethoxy-4-hydroxyphenyl)-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]acrylonitril [German] [ACD/IUPAC Name]
(2Z)-3-(3-Ethoxy-4-hydroxyphenyl)-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]acrylonitrile [ACD/IUPAC Name]
(2Z)-3-(3-Éthoxy-4-hydroxyphényl)-2-[4-(2-oxo-2H-chromén-3-yl)-1,3-thiazol-2-yl]acrylonitrile [French] [ACD/IUPAC Name]
2-Thiazoleacetonitrile, α-[(3-ethoxy-4-hydroxyphenyl)methylene]-4-(2-oxo-2H-1-benzopyran-3-yl)-, (αZ)- [ACD/Index Name]
3-(3-ethoxy-4-hydroxyphenyl)-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]acrylonitrile [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 667.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 357.6±34.3 °C
Index of Refraction: 1.696
Molar Refractivity: 114.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 933.37
ACD/KOC (pH 5.5): 4650.98
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 922.78
ACD/KOC (pH 7.4): 4598.23
Polar Surface Area: 121 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 68.5±3.0 dyne/cm
Molar Volume: 297.4±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-015  (Modified Grain method)
    Subcooled liquid VP: 8.99E-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):  0.8713
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7633 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -17.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2782
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2760
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3026
 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):  1.2E-010 Pa (8.99E-013 mm Hg)
  Log Koa (Koawin est  ): 21.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E+004 
       Octanol/air (Koa) model:  3.4E+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 =  80.8636 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.587 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.459999 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.039 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.054E+005
      Log Koc:  5.704 

 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 = 2.166 (BCF = 146.5)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.29E+016  hours   (5.376E+014 days)
    Half-Life from Model Lake : 1.408E+017  hours   (5.865E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       1.29e-006       0.783        1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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