ChemSpider 2D Image | (3aS,5aR,7S,10bS,10cR)-7-Hydroxy-3a,10b-dimethyl-1,2,3,3a,5a,7,10b,10c-octahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dione | C16H18O5

(3aS,5aR,7S,10bS,10cR)-7-Hydroxy-3a,10b-dimethyl-1,2,3,3a,5a,7,10b,10c-octahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dione

  • Molecular FormulaC16H18O5
  • Average mass290.311 Da
  • Monoisotopic mass290.115417 Da
  • ChemSpider ID8036490

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3aS,5aR,7S,10bS,10cR)-7-Hydroxy-3a,10b-dimethyl-1,2,3,3a,5a,7,10b,10c-octahydro-4H,9H-[2]benzofuro[7,1-fg]isochromen-4,9-dion [German] [ACD/IUPAC Name]
(3aS,5aR,7S,10bS,10cR)-7-Hydroxy-3a,10b-dimethyl-1,2,3,3a,5a,7,10b,10c-octahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dione [ACD/IUPAC Name]
(3aS,5aR,7S,10bS,10cR)-7-Hydroxy-3a,10b-diméthyl-1,2,3,3a,5a,7,10b,10c-octahydro-4H,9H-[2]benzofuro[7,1-fg]isochromène-4,9-dione [French] [ACD/IUPAC Name]
4H,9H-Furo[2',3',4':4,5]naphtho[2,1-c]pyran-4,9-dione, 1,2,3,3a,5a,7,10b,10c-octahydro-7-hydroxy-3a,10b-dimethyl-, (3aS,5aR,7S,10bS,10cR)- [ACD/Index Name]
LL-Z1271γ

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

Density: 1.4±0.1 g/cm3
Boiling Point: 596.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.0±6.0 kJ/mol
Flash Point: 228.1±23.6 °C
Index of Refraction: 1.607
Molar Refractivity: 72.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.10
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.83
ACD/KOC (pH 5.5): 53.72
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.83
ACD/KOC (pH 7.4): 53.71
Polar Surface Area: 73 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 210.0±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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-011  (Modified Grain method)
    Subcooled liquid VP: 2.46E-009 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):  2.24e+004
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  427.67 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.618E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -9.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7486
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5738  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9420
   Biowin6 (MITI Non-Linear Model):   0.7783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0962
 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):  3.28E-007 Pa (2.46E-009 mm Hg)
  Log Koa (Koawin est  ): 9.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15 
       Octanol/air (Koa) model:  0.00225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.3316 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.58
      Log Koc:  1.729 

 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: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.635E+008  hours   (6.814E+006 days)
    Half-Life from Model Lake : 1.784E+009  hours   (7.434E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.0205          0.596        1000       
   Water     48.1            900          1000       
   Soil      51.8            1.8e+003     1000       
   Sediment  0.0943          8.1e+003     0          
     Persistence Time: 775 hr

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