ChemSpider 2D Image | 3-(3-Hydroxy-phenyl)-2-[4-(2-oxo-2H-chromen-3-yl)-thiazol-2-yl]-acrylonitrile | C21H12N2O3S

3-(3-Hydroxy-phenyl)-2-[4-(2-oxo-2H-chromen-3-yl)-thiazol-2-yl]-acrylonitrile

  • Molecular FormulaC21H12N2O3S
  • Average mass372.397 Da
  • Monoisotopic mass372.056854 Da
  • ChemSpider ID4687159

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-(3-Hydroxyphenyl)-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]acrylonitril [German] [ACD/IUPAC Name]
(2Z)-3-(3-Hydroxyphenyl)-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]acrylonitrile [ACD/IUPAC Name]
(2Z)-3-(3-Hydroxyphényl)-2-[4-(2-oxo-2H-chromén-3-yl)-1,3-thiazol-2-yl]acrylonitrile [French] [ACD/IUPAC Name]
2-Thiazoleacetonitrile, α-[(3-hydroxyphenyl)methylene]-4-(2-oxo-2H-1-benzopyran-3-yl)-, (αZ)- [ACD/Index Name]
3-(3-Hydroxy-phenyl)-2-[4-(2-oxo-2H-chromen-3-yl)-thiazol-2-yl]-acrylonitrile
(Z)-3-(3-HYDROXYPHENYL)-2-[4-(2-OXOCHROMEN-3-YL)-1,3-THIAZOL-2-YL]PROP-2-ENENITRILE

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

BAS 00866069 [DBID]
ZINC04853327 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 666.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 357.0±34.3 °C
Index of Refraction: 1.736
Molar Refractivity: 103.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 332.21
ACD/KOC (pH 5.5): 2220.14
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 321.86
ACD/KOC (pH 7.4): 2151.00
Polar Surface Area: 111 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 75.4±3.0 dyne/cm
Molar Volume: 256.9±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-014  (Modified Grain method)
    Subcooled liquid VP: 9.01E-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):  11.54
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.628 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 :   1.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.151E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -16.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1672
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1702
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0827
 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-009 Pa (9.01E-012 mm Hg)
  Log Koa (Koawin est  ): 19.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E+003 
       Octanol/air (Koa) model:  1.31E+007 
   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 =  78.9199 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.626 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    :  3.771E+005
      Log Koc:  5.576 

 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 = 1.923 (BCF = 83.68)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.575E+014  hours   (3.99E+013 days)
    Half-Life from Model Lake : 1.045E+016  hours   (4.352E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       1.51e-006       0.788        1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.689           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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