ChemSpider 2D Image | 4-Hydroxy-3-[(2E)-3-(3-hydroxyphenyl)-2-propenoyl]-6-methyl-2H-pyran-2-one | C15H12O5

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

  • Molecular FormulaC15H12O5
  • Average mass272.253 Da
  • Monoisotopic mass272.068481 Da
  • ChemSpider ID19422637

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-Pyran-2-one, 4-hydroxy-3-[(2E)-3-(3-hydroxyphenyl)-1-oxo-2-propen-1-yl]-6-methyl- [ACD/Index Name]
4-Hydroxy-3-[(2E)-3-(3-hydroxyphenyl)-2-propenoyl]-6-methyl-2H-pyran-2-on [German] [ACD/IUPAC Name]
4-Hydroxy-3-[(2E)-3-(3-hydroxyphenyl)-2-propenoyl]-6-methyl-2H-pyran-2-one [ACD/IUPAC Name]
4-Hydroxy-3-[(2E)-3-(3-hydroxyphényl)-2-propenoyl]-6-méthyl-2H-pyran-2-one [French] [ACD/IUPAC Name]
(E)-4-hydroxy-3-(3-(3-hydroxyphenyl)acryloyl)-6-methyl-2H-pyran-2-one
14006-17-8 [RN]
4-HYDROXY-3-[(2E)-3-(3-HYDROXYPHENYL)PROP-2-ENOYL]-6-METHYL-2H-PYRAN-2-ONE
4-HYDROXY-3-[(2E)-3-(3-HYDROXYPHENYL)PROP-2-ENOYL]-6-METHYLPYRAN-2-ONE
4-hydroxy-3-[3-(3-hydroxyphenyl)acryloyl]-6-methyl-2H-pyran-2-one

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 477.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 181.7±22.2 °C
    Index of Refraction: 1.685
    Molar Refractivity: 72.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 0.92
    ACD/BCF (pH 5.5): 2.18
    ACD/KOC (pH 5.5): 42.87
    ACD/LogD (pH 7.4): -0.81
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 84 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 69.7±3.0 dyne/cm
    Molar Volume: 190.1±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-012  (Modified Grain method)
    Subcooled liquid VP: 6.84E-010 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):  4.569e+004
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1246.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.660E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -14.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0735
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9316  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8308  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6409
   Biowin6 (MITI Non-Linear Model):   0.5059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1477
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.12E-008 Pa (6.84E-010 mm Hg)
  Log Koa (Koawin est  ): 14.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.9 
       Octanol/air (Koa) model:  65.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.4014 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  89.0614 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.486 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.441 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.315000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     7.365000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.355 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.734 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.24
      Log Koc:  1.582 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.617E+012  hours   (2.757E+011 days)
    Half-Life from Model Lake : 7.218E+013  hours   (3.008E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.85e-006       1.77         1000       
   Water     38.2            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr

    Click to predict properties on the Chemicalize site


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