ChemSpider 2D Image | 2,2'-[(3,4-Dimethoxyphenyl)methylene]bis[3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one] | C21H20O10

2,2'-[(3,4-Dimethoxyphenyl)methylene]bis[3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one]

  • Molecular FormulaC21H20O10
  • Average mass432.378 Da
  • Monoisotopic mass432.105652 Da
  • ChemSpider ID3828592

More details:

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

2,2'-[(3,4-Dimethoxyphenyl)methylen]bis[3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-on] [German] [ACD/IUPAC Name]
2,2'-[(3,4-Dimethoxyphenyl)methylene]bis[3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one] [ACD/IUPAC Name]
2,2'-[(3,4-Diméthoxyphényl)méthylène]bis[3-hydroxy-6-(hydroxyméthyl)-4H-pyran-4-one] [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 2,2'-[(3,4-dimethoxyphenyl)methylene]bis[3-hydroxy-6-(hydroxymethyl)- [ACD/Index Name]
2-[(3,4-dimethoxyphenyl)[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
2-[(3,4-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
2-{(3,4-dimethoxyphenyl)[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl}-3-hydroxy-6-(hydroxymethyl)pyran-4-one
6,6'-((3,4-dimethoxyphenyl)methylene)bis(5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one)
690642-39-8 [RN]
AC1NE94E
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 768.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 117.4±3.0 kJ/mol
    Flash Point: 272.1±26.4 °C
    Index of Refraction: 1.667
    Molar Refractivity: 104.1±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): -0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 20.39
    ACD/LogD (pH 7.4): -0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.18
    Polar Surface Area: 152 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 76.6±3.0 dyne/cm
    Molar Volume: 279.8±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) =  -1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-020  (Modified Grain method)
    Subcooled liquid VP: 1.48E-017 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):  2.853e+004
       log Kow used: -1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1476 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 :   1.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.732E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.37  (KowWin est)
  Log Kaw used:  -14.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8140
   Biowin2 (Non-Linear Model)     :   0.2057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7635  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8262
   Biowin6 (MITI Non-Linear Model):   0.4342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1970
 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):  1.97E-015 Pa (1.48E-017 mm Hg)
  Log Koa (Koawin est  ): 12.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+009 
       Octanol/air (Koa) model:  2.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.6578 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.062500 E-17 cm3/molecule-sec
      Half-Life =     0.067 Days (at 7E11 mol/cm3)
      Half-Life =      1.612 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (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 = 0.500 (BCF = 3.162)
       log Kow used: -1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.662E+012  hours   (4.026E+011 days)
    Half-Life from Model Lake : 1.054E+014  hours   (4.392E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0558          0.729        1000       
   Water     53.2            900          1000       
   Soil      46.6            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 603 hr

    Click to predict properties on the Chemicalize site


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