ChemSpider 2D Image | 2,2'-[(3,4,5-Trimethoxyphenyl)methylene]bis[3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one] | C22H22O11

2,2'-[(3,4,5-Trimethoxyphenyl)methylene]bis[3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one]

  • Molecular FormulaC22H22O11
  • Average mass462.404 Da
  • Monoisotopic mass462.116211 Da
  • ChemSpider ID3828591

More details:

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

2,2'-[(3,4,5-Trimethoxyphenyl)methylen]bis[3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-on] [German] [ACD/IUPAC Name]
2,2'-[(3,4,5-Trimethoxyphenyl)methylene]bis[3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one] [ACD/IUPAC Name]
2,2'-[(3,4,5-Triméthoxyphényl)méthylène]bis[3-hydroxy-6-(hydroxyméthyl)-4H-pyran-4-one] [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 2,2'-[(3,4,5-trimethoxyphenyl)methylene]bis[3-hydroxy-6-(hydroxymethyl)- [ACD/Index Name]
3-hydroxy-2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-(3,4,5-trimethoxyphenyl)methyl]-6-(hydroxymethyl)pyran-4-one
3-hydroxy-2-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl](3,4,5-trimethoxyphenyl)methyl}-6-(hydroxymethyl)-4H-pyran-4-one
3-hydroxy-2-{[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl](3,4,5-trimethoxyphenyl)methyl}-6-(hydroxymethyl)pyran-4-one
6,6'-((3,4,5-trimethoxyphenyl)methylene)bis(5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one)
690642-38-7 [RN]
AC1NE94B
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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: 779.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 119.0±3.0 kJ/mol
    Flash Point: 271.8±26.4 °C
    Index of Refraction: 1.650
    Molar Refractivity: 110.8±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): -0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.84
    ACD/LogD (pH 7.4): -0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.88
    Polar Surface Area: 161 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 72.5±3.0 dyne/cm
    Molar Volume: 303.8±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) =  -1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-021  (Modified Grain method)
    Subcooled liquid VP: 2.22E-018 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):  2.4e+004
       log Kow used: -1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  742.76 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 :   7.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.777E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.51  (KowWin est)
  Log Kaw used:  -15.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9317
   Biowin2 (Non-Linear Model)     :   0.6156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7973  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9242
   Biowin6 (MITI Non-Linear Model):   0.5226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0031
 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):  2.96E-016 Pa (2.22E-018 mm Hg)
  Log Koa (Koawin est  ): 14.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+010 
       Octanol/air (Koa) model:  24.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 349.3568 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.044 Min
   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: -1.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.683E+014  hours   (7.013E+012 days)
    Half-Life from Model Lake : 1.836E+015  hours   (7.651E+013 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       0.0393          0.505        1000       
   Water     53.3            900          1000       
   Soil      46.5            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 600 hr

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