ChemSpider 2D Image | 2-Methyl-4-oxo-4H-pyran-3-yl 3,4-dimethoxybenzoate | C15H14O6

2-Methyl-4-oxo-4H-pyran-3-yl 3,4-dimethoxybenzoate

  • Molecular FormulaC15H14O6
  • Average mass290.268 Da
  • Monoisotopic mass290.079041 Da
  • ChemSpider ID1252035

More details:

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

2-Methyl-4-oxo-4H-pyran-3-yl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
2-Methyl-4-oxo-4H-pyran-3-yl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
3,4-Diméthoxybenzoate de 2-méthyl-4-oxo-4H-pyran-3-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, 2-methyl-4-oxo-4H-pyran-3-yl ester [ACD/Index Name]
112632-96-9 [RN]
2-methyl-4-oxopyran-3-yl 3,4-dimethoxybenzoate

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

IFLab1_004631 [DBID]
MLS000096421 [DBID]
SMR000062187 [DBID]
ZINC01448883 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 468.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 209.9±28.8 °C
Index of Refraction: 1.567
Molar Refractivity: 72.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.69
ACD/KOC (pH 5.5): 189.78
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.69
ACD/KOC (pH 7.4): 189.78
Polar Surface Area: 71 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 223.2±5.0 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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-007  (Modified Grain method)
    Subcooled liquid VP: 9.17E-006 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):  341.7
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1392.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.002E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -7.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7068
   Biowin2 (Non-Linear Model)     :   0.9729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7802  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7402
   Biowin6 (MITI Non-Linear Model):   0.6081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0428
 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):  0.00122 Pa (9.17E-006 mm Hg)
  Log Koa (Koawin est  ): 9.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00245 
       Octanol/air (Koa) model:  0.000951 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0814 
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.0707 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.5318 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.873 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.123 (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]:
  Total Kb for pH > 8 at 25 deg C :  9.183E-002  L/mol-sec
  Kb Half-Life at pH 8:      87.354  days   
  Kb Half-Life at pH 7:       2.392  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.753 (BCF = 5.668)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.036E+006  hours   (8.482E+004 days)
    Half-Life from Model Lake : 2.221E+007  hours   (9.253E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.00526         3.18         1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.34e+003 hr


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