ChemSpider 2D Image | 1-[6-Hydroxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-7-yl]ethanone | C22H24O8

1-[6-Hydroxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-7-yl]ethanone

  • Molecular FormulaC22H24O8
  • Average mass416.421 Da
  • Monoisotopic mass416.147125 Da
  • ChemSpider ID129362

More details:

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

1-(7,8-Dihydro-6-hydroxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-6H-1,3-dioxolo(4,5-g)(1)benzopyran-7-yl)ethanone
1-[6-Hydroxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-7-yl]ethanon [German] [ACD/IUPAC Name]
1-[6-Hydroxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-7-yl]ethanone [ACD/IUPAC Name]
1-[6-Hydroxy-6-méthyl-8-(3,4,5-triméthoxyphényl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromén-7-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(7,8-dihydro-6-hydroxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-6H-1,3-dioxolo(4,5-g)(1)benzopyran-7-yl)-
Ethanone, 1-[7,8-dihydro-6-hydroxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-6H-1,3-dioxolo[4,5-g][1]benzopyran-7-yl]- [ACD/Index Name]
1-(HO-6-ME-8-(3,4,5-TRI-MEO-PH)-2H-6H-(1,3)DIOXOLO(4,5-G)CHROMEN-7-YL)-ETHANONE
117211-85-5 [RN]
Ethanone, 1-(7,8-dihydro-6-hydroxy-6-methyl-8-(3,4,5-trimethoxyphenyl) -6H-1,3-dioxolo(4,5-g)(1)benz
MFCD00667436

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

NSC381589 [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: 537.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 183.5±23.6 °C
Index of Refraction: 1.574
Molar Refractivity: 106.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.50
ACD/KOC (pH 5.5): 323.28
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.50
ACD/KOC (pH 7.4): 323.26
Polar Surface Area: 93 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 321.3±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-012  (Modified Grain method)
    Subcooled liquid VP: 1.34E-010 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):  1271
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.488E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -17.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7386
   Biowin2 (Non-Linear Model)     :   0.9642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6680  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6906
   Biowin6 (MITI Non-Linear Model):   0.3017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1987
 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):  1.79E-008 Pa (1.34E-010 mm Hg)
  Log Koa (Koawin est  ): 18.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  168 
       Octanol/air (Koa) model:  4.85E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.2244 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  672.5
      Log Koc:  2.828 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+016  hours   (4.839E+014 days)
    Half-Life from Model Lake : 1.267E+017  hours   (5.279E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       7.93e-009       1.17         1000       
   Water     48.2            4.32e+003    1000       
   Soil      51.7            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.67e+003 hr

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