ChemSpider 2D Image | MFCD02081698 | C22H20O8

MFCD02081698

  • Molecular FormulaC22H20O8
  • Average mass412.389 Da
  • Monoisotopic mass412.115814 Da
  • ChemSpider ID1001884

More details:

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

8-Acetyl-4-methyl-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate
benzoic acid, 3,4,5-trimethoxy-, 8-acetyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl ester
MFCD02081698
(8-acetyl-4-methyl-2-oxochromen-7-yl) 3,4,5-trimethoxybenzoate
303116-28-1 [RN]
8-acetyl-4-methyl-2-oxochromen-7-yl 3,4,5-trimethoxybenzoate

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

BIM-0001888.P001 [DBID]
CBMicro_001916 [DBID]
ZINC00946374 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 578.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 251.7±30.2 °C
    Index of Refraction: 1.573
    Molar Refractivity: 106.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 93.18
    ACD/KOC (pH 5.5): 893.82
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 93.18
    ACD/KOC (pH 7.4): 893.82
    Polar Surface Area: 97 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 322.0±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-012  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  7.262
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4514 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.912E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -12.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3021
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9198  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9173
   Biowin6 (MITI Non-Linear Model):   0.7151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4688
 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):  2.25E-007 Pa (1.69E-009 mm Hg)
  Log Koa (Koawin est  ): 15.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.3 
       Octanol/air (Koa) model:  586 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.3882 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1187
      Log Koc:  3.074 

 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 = 0.757 (BCF = 5.72)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.216E+011  hours   (5.066E+009 days)
    Half-Life from Model Lake : 1.326E+012  hours   (5.526E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       6.15e-005       1.03         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.282           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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