ChemSpider 2D Image | MFCD00266410 | C22H24O8

MFCD00266410

  • Molecular FormulaC22H24O8
  • Average mass416.421 Da
  • Monoisotopic mass416.147125 Da
  • ChemSpider ID304069

More details:

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

2-Butanone, 4-[6-(acetyloxy)-1,3-benzodioxol-5-yl]-4-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
6-[3-Oxo-1-(3,4,5-trimethoxyphenyl)butyl]-1,3-benzodioxol-5-yl acetate [ACD/IUPAC Name]
6-[3-Oxo-1-(3,4,5-trimethoxyphenyl)butyl]-1,3-benzodioxol-5-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 6-[3-oxo-1-(3,4,5-triméthoxyphényl)butyl]-1,3-benzodioxol-5-yle [French] [ACD/IUPAC Name]
MFCD00266410
2-Butanone, 4-[6-(acetyloxy)-1,3-benzdioxol-5-yl]- 4-(3,4, 5-trimethoxyphenyl)-
2-Butanone, 4-[6-(acetyloxy)-1,3-benzdioxol-5-yl]- 4-(3,4,5-trimethoxyphenyl)-
ACETIC ACID 6-(3-OXO-1-(3,4,5-TRIMETHOXY-PH)-BUTYL)-BENZO(1,3)DIOXOL-5-YL ESTER

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

NSC381590 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 525.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 227.6±30.2 °C
Index of Refraction: 1.548
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.70
ACD/KOC (pH 5.5): 325.27
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.70
ACD/KOC (pH 7.4): 325.27
Polar Surface Area: 90 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 337.0±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-010  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  28.88
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.464E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -13.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4445
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0312  (months      )
   Biowin4 (Primary Survey Model) :   3.7707  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0052
   Biowin6 (MITI Non-Linear Model):   0.8702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5512
 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):  3.77E-006 Pa (2.83E-008 mm Hg)
  Log Koa (Koawin est  ): 15.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.795 
       Octanol/air (Koa) model:  861 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.2484 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.641E+004
      Log Koc:  4.422 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.898E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.226  days   
  Kb Half-Life at pH 7:      42.255  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.034 (BCF = 10.82)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.635E+011  hours   (4.015E+010 days)
    Half-Life from Model Lake : 1.051E+013  hours   (4.38E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       3.55e-007       1.2          1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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