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Search term: MF = 'C_{22}H_{17}NO_{3}S'
ChemSpider 2D Image | 3-(4-Methyl-1,3-thiazol-2-yl)-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-2-one | C22H17NO3S

3-(4-Methyl-1,3-thiazol-2-yl)-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-2-one

  • Molecular FormulaC22H17NO3S
  • Average mass375.440 Da
  • Monoisotopic mass375.092926 Da
  • ChemSpider ID1285888

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-1-Benzopyran-2-one, 3-(4-methyl-2-thiazolyl)-7-[[(2E)-3-phenyl-2-propen-1-yl]oxy]- [ACD/Index Name]
3-(4-Methyl-1,3-thiazol-2-yl)-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(4-Methyl-1,3-thiazol-2-yl)-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-2-one [ACD/IUPAC Name]
3-(4-Méthyl-1,3-thiazol-2-yl)-7-{[(2E)-3-phényl-2-propén-1-yl]oxy}-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-(4-methyl-1,3-thiazol-2-yl)-7-[(3-phenyl-2-propen-1-yl)oxy]-2H-chromen-2-one
3-(4-methyl-1,3-thiazol-2-yl)-7-[(E)-3-phenylprop-2-enoxy]chromen-2-one
3-(4-methyl-1,3-thiazol-2-yl)-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-2-one
308297-96-3 [RN]
7-((2E)-3-phenylprop-2-enyloxy)-3-(4-methyl(1,3-thiazol-2-yl))chromen-2-one
7-(cinnamyloxy)-3-(4-methylthiazol-2-yl)-2H-chromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0002418.P001 [DBID]
ZINC01799157 [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: 618.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.7±3.0 kJ/mol
    Flash Point: 328.1±34.3 °C
    Index of Refraction: 1.672
    Molar Refractivity: 107.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1522.69
    ACD/KOC (pH 5.5): 6601.44
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1523.57
    ACD/KOC (pH 7.4): 6605.25
    Polar Surface Area: 77 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 287.6±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-011  (Modified Grain method)
    Subcooled liquid VP: 2.85E-009 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):  0.1104
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018642 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.831E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -10.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0577
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3987  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3176
   Biowin6 (MITI Non-Linear Model):   0.0666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0211
 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):  3.8E-007 Pa (2.85E-009 mm Hg)
  Log Koa (Koawin est  ): 15.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89 
       Octanol/air (Koa) model:  1.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.7683 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 126.3683 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.081 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.016 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.024998 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    38.849998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.859 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.708 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.819E+005
      Log Koc:  5.683 

 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 = 3.443 (BCF = 2771)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.336E+009  hours   (5.568E+007 days)
    Half-Life from Model Lake : 1.458E+010  hours   (6.074E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.00187         0.615        1000       
   Water     6.35            900          1000       
   Soil      61.5            1.8e+003     1000       
   Sediment  32.1            8.1e+003     0          
     Persistence Time: 2.47e+003 hr

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