ChemSpider 2D Image | 3-[3-(3-Hydroxyphenyl)propanoyl]-6-methyl-2H-pyran-2,4(3H)-dione | C15H14O5

3-[3-(3-Hydroxyphenyl)propanoyl]-6-methyl-2H-pyran-2,4(3H)-dione

  • Molecular FormulaC15H14O5
  • Average mass274.269 Da
  • Monoisotopic mass274.084137 Da
  • ChemSpider ID2341951

More details:

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

2H-Pyran-2,4(3H)-dione, 3-(3-(3-hydroxyphenyl)-1-oxopropyl)-6-methyl-
2H-Pyran-2,4(3H)-dione, 3-[3-(3-hydroxyphenyl)-1-oxopropyl]-6-methyl- [ACD/Index Name]
3-[3-(3-Hydroxyphenyl)propanoyl]-6-methyl-2H-pyran-2,4(3H)-dion [German] [ACD/IUPAC Name]
3-[3-(3-Hydroxyphenyl)propanoyl]-6-methyl-2H-pyran-2,4(3H)-dione [ACD/IUPAC Name]
3-[3-(3-Hydroxyphényl)propanoyl]-6-méthyl-2H-pyrane-2,4(3H)-dione [French] [ACD/IUPAC Name]
3-[3-(3-HYDROXYPHENYL)PROPANOYL]-6-METHYL-3H-PYRAN-2,4-DIONE
51089-21-5 [RN]
Pyratrione

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

Density: 1.3±0.1 g/cm3
Boiling Point: 507.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 193.2±23.6 °C
Index of Refraction: 1.580
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 22.99
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 208.7±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-009  (Modified Grain method)
    Subcooled liquid VP: 5.7E-008 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):  484.6
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10270 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.235E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -13.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9753
   Biowin2 (Non-Linear Model)     :   0.9775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6698  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5852
   Biowin6 (MITI Non-Linear Model):   0.4783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2863
 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):  7.6E-006 Pa (5.7E-008 mm Hg)
  Log Koa (Koawin est  ): 15.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.395 
       Octanol/air (Koa) model:  984 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.1418 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.773 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.46
      Log Koc:  1.854 

 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 = 1.222 (BCF = 16.69)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.024E+011  hours   (2.093E+010 days)
    Half-Life from Model Lake : 5.481E+012  hours   (2.284E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       3.24e-007       1.45         1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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