ChemSpider 2D Image | 3-O-methylfunicone | C20H20O8

3-O-methylfunicone

  • Molecular FormulaC20H20O8
  • Average mass388.368 Da
  • Monoisotopic mass388.115814 Da
  • ChemSpider ID8723692
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

3,5-Diméthoxy-2-({5-méthoxy-4-oxo-6-[(1E)-1-propén-1-yl]-4H-pyran-3-yl}carbonyl)benzoate de méthyle [French] [ACD/IUPAC Name]
3-O-methylfunicone [Wiki]
Benzoic acid, 3,5-dimethoxy-2-[[5-methoxy-4-oxo-6-[(1E)-1-propen-1-yl]-4H-pyran-3-yl]carbonyl]-, methyl ester [ACD/Index Name]
Methyl 3,5-dimethoxy-2-({5-methoxy-4-oxo-6-[(1E)-1-propen-1-yl]-4H-pyran-3-yl}carbonyl)benzoate [ACD/IUPAC Name]
Methyl-3,5-dimethoxy-2-({5-methoxy-4-oxo-6-[(1E)-1-propen-1-yl]-4H-pyran-3-yl}carbonyl)benzoat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 629.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 275.1±31.5 °C
Index of Refraction: 1.565
Molar Refractivity: 97.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.98
ACD/KOC (pH 5.5): 229.88
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.98
ACD/KOC (pH 7.4): 229.88
Polar Surface Area: 97 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 299.8±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-010  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  53.44
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9319.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.188E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -12.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3196
   Biowin2 (Non-Linear Model)     :   0.1551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5664
   Biowin6 (MITI Non-Linear Model):   0.1520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7436
 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):  5.32E-006 Pa (3.99E-008 mm Hg)
  Log Koa (Koawin est  ): 14.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  99.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.6044 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.715 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.500000 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.038 Hrs
   Fraction sorbed to airborne particulates (phi): 0.966 (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 :  1.276E-001  L/mol-sec
  Kb Half-Life at pH 8:      62.876  days   
  Kb Half-Life at pH 7:       1.721  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.110 (BCF = 1.288)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+011  hours   (5.792E+009 days)
    Half-Life from Model Lake : 1.517E+012  hours   (6.319E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       2.41e-006       0.601        1000       
   Water     20.6            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.0951          8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

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