ChemSpider 2D Image | 9-(3,4,5-Trimethoxyphenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione | C22H24O6

9-(3,4,5-Trimethoxyphenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione

  • Molecular FormulaC22H24O6
  • Average mass384.422 Da
  • Monoisotopic mass384.157288 Da
  • ChemSpider ID1068112

More details:

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

1H-Xanthene-1,8(2H)-dione, 3,4,5,6,7,9-hexahydro-9-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
9-(3,4,5-Trimethoxyphenyl)-3,4,5,6,7,9-hexahydro-1H-xanthen-1,8(2H)-dion [German] [ACD/IUPAC Name]
9-(3,4,5-Trimethoxyphenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione [ACD/IUPAC Name]
9-(3,4,5-Triméthoxyphényl)-3,4,5,6,7,9-hexahydro-1H-xanthène-1,8(2H)-dione [French] [ACD/IUPAC Name]
346458-33-1 [RN]
9-(3,4,5-trimethoxyphenyl)-2,3,4,5,6,7-hexahydroxanthene-1,8-dione
9-(3,4,5-trimethoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
9-(3,4,5-Trimethoxy-phenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

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

A2374/0100356 [DBID]
BIM-0036621.P001 [DBID]
CBMicro_036650 [DBID]
CDS1_004906 [DBID]
ChemDiv1_005837 [DBID]
DivK1c_005946 [DBID]
EU-0006899 [DBID]
ZINC01087514 [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: 563.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 246.1±30.2 °C
    Index of Refraction: 1.590
    Molar Refractivity: 100.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.53
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.56
    ACD/KOC (pH 5.5): 430.36
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.56
    ACD/KOC (pH 7.4): 430.36
    Polar Surface Area: 71 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 51.6±5.0 dyne/cm
    Molar Volume: 298.8±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-010  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  8.366
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.432 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 :   7.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.131E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -11.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6812
   Biowin2 (Non-Linear Model)     :   0.6310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0468  (months      )
   Biowin4 (Primary Survey Model) :   3.4017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5174
   Biowin6 (MITI Non-Linear Model):   0.2564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9019
 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):  2.65E-006 Pa (1.99E-008 mm Hg)
  Log Koa (Koawin est  ): 14.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  98.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 415.4105 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.539 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  630.8
      Log Koc:  2.800 

 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 = 1.698 (BCF = 49.89)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.464E+010  hours   (6.101E+008 days)
    Half-Life from Model Lake : 1.597E+011  hours   (6.656E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       2.52e-005       0.464        1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.334           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

    Click to predict properties on the Chemicalize site


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