ChemSpider 2D Image | 2',4,6-Trimethoxy-6'-methylspiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione | C17H18O6

2',4,6-Trimethoxy-6'-methylspiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione

  • Molecular FormulaC17H18O6
  • Average mass318.321 Da
  • Monoisotopic mass318.110352 Da
  • ChemSpider ID85078

More details:

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

2',4,6-Trimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione [ACD/IUPAC Name]
2',4,6-Trimethoxy-6'-methylspiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione
Spiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione, 2',4,6-trimethoxy-6'-methyl-
Spiro[benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione, 2',4,6-trimethoxy-6'-methyl-
Spiro[benzofuran-2(3H),1'-cyclohex[2]ene]-3,4'-dione, 2',4,6-trimethoxy-6'-methyl- [ACD/Index Name]
3',4,6-trimethoxy-5'-methyl-spiro[coumaran-2,4'-cyclohex-2-ene]-1',3-quinone
3680-32-8 [RN]
7-Dechloro Griseofulvin
Dechloro Griseofulvin
Epidechlorogriseofulvin

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

ER776J3MGD [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: 545.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 243.1±30.2 °C
Index of Refraction: 1.573
Molar Refractivity: 80.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.55
ACD/KOC (pH 5.5): 392.81
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.55
ACD/KOC (pH 7.4): 392.81
Polar Surface Area: 71 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 244.3±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-008  (Modified Grain method)
    Subcooled liquid VP: 1.45E-006 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):  777.8
       log Kow used: 1.28 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  63.7 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  281.05 mg/L
    Wat Sol (Exper. database match) =  63.70
       Exper. Ref:  BEILSTEIN

 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 :   1.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.890E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -11.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4741
   Biowin2 (Non-Linear Model)     :   0.3046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0556  (months      )
   Biowin4 (Primary Survey Model) :   3.4122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7118
   Biowin6 (MITI Non-Linear Model):   0.4295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6684
 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):  0.000193 Pa (1.45E-006 mm Hg)
  Log Koa (Koawin est  ): 12.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.359 
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 334.6981 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.009 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.79
      Log Koc:  1.411 

 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 = -0.557 (BCF = 0.2775)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.441E+009  hours   (2.267E+008 days)
    Half-Life from Model Lake : 5.935E+010  hours   (2.473E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       3.31e-006       0.749        1000       
   Water     39              1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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