ChemSpider 2D Image | 5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate | C23H22O10

5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate

  • Molecular FormulaC23H22O10
  • Average mass458.415 Da
  • Monoisotopic mass458.121307 Da
  • ChemSpider ID1065584

More details:

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

2-(3-Acetoxy-4-methoxyphenyl)-3,5,7-trimethoxy-4-oxo-4H-chromen-6-yl acetate [ACD/IUPAC Name]
2-(3-Acetoxy-4-methoxyphenyl)-3,5,7-trimethoxy-4-oxo-4H-chromen-6-yl-acetat [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 6-(acetyloxy)-2-[3-(acetyloxy)-4-methoxyphenyl]-3,5,7-trimethoxy- [ACD/Index Name]
5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate
Acétate de 2-(3-acétoxy-4-méthoxyphényl)-3,5,7-triméthoxy-4-oxo-4H-chromén-6-yle [French] [ACD/IUPAC Name]
[5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate
2-[3-(acetyloxy)-4-methoxyphenyl]-3,5,7-trimethoxy-4-oxo-4H-chromen-6-yl acetate
5-(6-acetoxy-3,5,7-trimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl acetate
656236-73-6 [RN]

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

NCGC00017303-01 [DBID]
TNP00227 [DBID]
ZINC01082870 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 588.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 254.1±30.2 °C
    Index of Refraction: 1.587
    Molar Refractivity: 112.3±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.75
    ACD/KOC (pH 5.5): 356.05
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.75
    ACD/KOC (pH 7.4): 356.05
    Polar Surface Area: 116 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 56.5±5.0 dyne/cm
    Molar Volume: 334.2±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) =  2.24
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  535.46  (Adapted Stein & Brown method)
        Melting Pt (deg C):  229.16  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.2E-011  (Modified Grain method)
        Subcooled liquid VP: 3.44E-009 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):  16.26
           log Kow used: 2.24 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.0337 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 :   7.12E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.161E-013 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.24  (KowWin est)
      Log Kaw used:  -13.536  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.776
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0648
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2029  (months      )
       Biowin4 (Primary Survey Model) :   3.9208  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9713
       Biowin6 (MITI Non-Linear Model):   0.6895
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3836
     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):  4.59E-007 Pa (3.44E-009 mm Hg)
      Log Koa (Koawin est  ): 15.776
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.54 
           Octanol/air (Koa) model:  1.47E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 253.4527 E-12 cm3/molecule-sec
          Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.506 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
          Half-Life =     0.022 Days (at 7E11 mol/cm3)
          Half-Life =     31.433 Min
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  380.5
          Log Koc:  2.580 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  5.529E+000  L/mol-sec
      Kb Half-Life at pH 8:       1.451  days   
      Kb Half-Life at pH 7:      14.508  days   
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.181 (BCF = 1.517)
           log Kow used: 2.24 (estimated)
     Volatilization from Water:
        Henry LC:  7.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.761E+012  hours   (7.336E+010 days)
        Half-Life from Model Lake : 1.921E+013  hours   (8.003E+011 days)
     Removal In Wastewater Treatment:
        Total removal:               2.54  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.44  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       1.79e-006       0.345        1000       
       Water     18.5            1.44e+003    1000       
       Soil      81.4            2.88e+003    1000       
       Sediment  0.101           1.3e+004     0          
         Persistence Time: 2.13e+003 hr

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