ChemSpider 2D Image | Fargesone B | C21H24O6

Fargesone B

  • Molecular FormulaC21H24O6
  • Average mass372.412 Da
  • Monoisotopic mass372.157288 Da
  • ChemSpider ID10258906

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,3R,3aR,7R,7aS)-2-(1,3-Benzodioxol-5-yl)-3,3a,7,7a-tetrahydro-3a,4-dimethoxy-3-methyl-7-(2-propen-1-yl)-6(2H)-benzofuranone
(2S,3R,3aR,7R,7aS)-7-Allyl-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-6(2H)-on [German] [ACD/IUPAC Name]
(2S,3R,3aR,7R,7aS)-7-Allyl-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-6(2H)-one [ACD/IUPAC Name]
(2S,3R,3aR,7R,7aS)-7-Allyl-2-(1,3-benzodioxol-5-yl)-3a,4-diméthoxy-3-méthyl-3,3a,7,7a-tétrahydro-1-benzofuran-6(2H)-one [French] [ACD/IUPAC Name]
116424-70-5 [RN]
6(2H)-Benzofuranone, 2-(1,3-benzodioxol-5-yl)-3,3a,7,7a-tetrahydro-3a,4-dimethoxy-3-methyl-7-(2-propen-1-yl)-, (2S,3R,3aR,7R,7aS)- [ACD/Index Name]
Fargesone B
MFCD26406190

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 508.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 222.0±30.2 °C
    Index of Refraction: 1.576
    Molar Refractivity: 98.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 86.53
    ACD/KOC (pH 5.5): 847.66
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.53
    ACD/KOC (pH 7.4): 847.66
    Polar Surface Area: 63 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 47.8±5.0 dyne/cm
    Molar Volume: 296.9±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-009  (Modified Grain method)
    Subcooled liquid VP: 3.2E-007 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):  61.22
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.803 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 :   4.88E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.434E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -12.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3851
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9993  (months      )
   Biowin4 (Primary Survey Model) :   3.2598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3318
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0674
 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):  4.27E-005 Pa (3.2E-007 mm Hg)
  Log Koa (Koawin est  ): 14.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.717 
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.0044 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.670 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.075000 E-17 cm3/molecule-sec
      Half-Life =     0.552 Days (at 7E11 mol/cm3)
      Half-Life =     13.255 Hrs
   Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.44
      Log Koc:  1.241 

 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 = 0.985 (BCF = 9.662)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.315E+011  hours   (9.647E+009 days)
    Half-Life from Model Lake : 2.526E+012  hours   (1.052E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       1.46e-007       0.804        1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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