ChemSpider 2D Image | Methyl 2-(1,6-dihydroxy-3a,10b-dimethyl-4,9-dioxo-2,3,3a,5a,6,6a,7,9,10b,10c-decahydro-1H,4H-[2]benzofuro[7,1-fg]isochromen-7-yl)propanoate | C20H26O8

Methyl 2-(1,6-dihydroxy-3a,10b-dimethyl-4,9-dioxo-2,3,3a,5a,6,6a,7,9,10b,10c-decahydro-1H,4H-[2]benzofuro[7,1-fg]isochromen-7-yl)propanoate

  • Molecular FormulaC20H26O8
  • Average mass394.416 Da
  • Monoisotopic mass394.162781 Da
  • ChemSpider ID385054

More details:

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

1H,4H-Furo[2',3',4':4,5]naphtho[2,1-c]pyran-7-acetic acid, 2,3,3a,5a,6,6a,7,9,10b,10c-decahydro-1,6-dihydroxy-α,3a,10b-trimethyl-4,9-dioxo-, methyl ester [ACD/Index Name]
2-(1,6-Dihydroxy-3a,10b-diméthyl-4,9-dioxo-2,3,3a,5a,6,6a,7,9,10b,10c-décahydro-1H,4H-[2]benzofuro[7,1-fg]isochromén-7-yl)propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-(1,6-dihydroxy-3a,10b-dimethyl-4,9-dioxo-2,3,3a,5a,6,6a,7,9,10b,10c-decahydro-1H,4H-[2]benzofuro[7,1-fg]isochromen-7-yl)propanoate [ACD/IUPAC Name]
Methyl-2-(1,6-dihydroxy-3a,10b-dimethyl-4,9-dioxo-2,3,3a,5a,6,6a,7,9,10b,10c-decahydro-1H,4H-[2]benzofuro[7,1-fg]isochromen-7-yl)propanoat [German] [ACD/IUPAC Name]
84607-41-0 [RN]
SALIGNONE B

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

NSC369404 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 635.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.5±6.0 kJ/mol
Flash Point: 225.6±25.0 °C
Index of Refraction: 1.580
Molar Refractivity: 94.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.64
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.88
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.88
Polar Surface Area: 119 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 284.3±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) =  -0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-015  (Modified Grain method)
    Subcooled liquid VP: 8.45E-013 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):  5045
       log Kow used: -0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1756.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.166E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.21  (KowWin est)
  Log Kaw used:  -13.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0319
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9176  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0987
   Biowin6 (MITI Non-Linear Model):   0.7284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3877
 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):  1.13E-010 Pa (8.45E-013 mm Hg)
  Log Koa (Koawin est  ): 13.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E+004 
       Octanol/air (Koa) model:  3.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.4724 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.875 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  82.26
      Log Koc:  1.915 

 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: -0.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.048E+012  hours   (4.365E+010 days)
    Half-Life from Model Lake : 1.143E+013  hours   (4.762E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.023           3.25         1000       
   Water     46.7            900          1000       
   Soil      53.2            1.8e+003     1000       
   Sediment  0.0901          8.1e+003     0          
     Persistence Time: 924 hr

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