ChemSpider 2D Image | 2-Hydroxy-3-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-6-methyl-4H-pyran-4-one | C16H14O5

2-Hydroxy-3-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-6-methyl-4H-pyran-4-one

  • Molecular FormulaC16H14O5
  • Average mass286.279 Da
  • Monoisotopic mass286.084137 Da
  • ChemSpider ID4523668
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Hydroxy-3-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-6-methyl-4H-pyran-4-on [German] [ACD/IUPAC Name]
2-Hydroxy-3-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-6-methyl-4H-pyran-4-one [ACD/IUPAC Name]
2-Hydroxy-3-[(2E)-3-(4-méthoxyphényl)-2-propenoyl]-6-méthyl-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 2-hydroxy-3-[(2E)-3-(4-methoxyphenyl)-1-oxo-2-propen-1-yl]-6-methyl- [ACD/Index Name]
(E)-2-hydroxy-3-(3-(4-methoxyphenyl)acryloyl)-6-methyl-4H-pyran-4-one
2-hydroxy-3-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methyl-4H-pyran-4-one
4-Hydroxy-3-(4-methoxycinnamoyl)-6-methyl-2H-pyran-2-one
4-Hydroxy-3-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-6-methyl-2H-pyran-2-one [ACD/IUPAC Name]
929834-38-8 [RN]
C16H14O5

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

Density: 1.3±0.1 g/cm3
Boiling Point: 490.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 183.8±22.2 °C
Index of Refraction: 1.633
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.37
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 215.6±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-010  (Modified Grain method)
    Subcooled liquid VP: 6.58E-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):  881.4
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.753E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -13.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5682
   Biowin2 (Non-Linear Model)     :   0.1165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6147  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5060
   Biowin6 (MITI Non-Linear Model):   0.2231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6556
 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):  8.77E-007 Pa (6.58E-009 mm Hg)
  Log Koa (Koawin est  ): 14.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42 
       Octanol/air (Koa) model:  178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.9528 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  87.6128 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.511 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.465 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.362500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.412500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    11.642 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.060 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.403 (BCF = 2.53)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+012  hours   (4.551E+010 days)
    Half-Life from Model Lake : 1.192E+013  hours   (4.965E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.76e-006       2.4          1000       
   Water     34.2            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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