ChemSpider 2D Image | (4R,5aS,7aS,7bR)-7b-Hydroxy-4-methyl-5,5a,6,7,7a,7b-hexahydroindeno[1,7-bc]furan-2(4H)-one | C11H14O3

(4R,5aS,7aS,7bR)-7b-Hydroxy-4-methyl-5,5a,6,7,7a,7b-hexahydroindeno[1,7-bc]furan-2(4H)-one

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID5143964
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(4R,5aS,7aS,7bR)-7b-Hydroxy-4-methyl-5,5a,6,7,7a,7b-hexahydroindeno[1,7-bc]furan-2(4H)-on [German] [ACD/IUPAC Name]
(4R,5aS,7aS,7bR)-7b-Hydroxy-4-methyl-5,5a,6,7,7a,7b-hexahydroindeno[1,7-bc]furan-2(4H)-one [ACD/IUPAC Name]
(4R,5aS,7aS,7bR)-7b-Hydroxy-4-méthyl-5,5a,6,7,7a,7b-hexahydroindéno[1,7-bc]furan-2(4H)-one [French] [ACD/IUPAC Name]
Indeno[1,7-bc]furan-2(4H)-one, 5,5a,6,7,7a,7b-hexahydro-7b-hydroxy-4-methyl-, (4R,5aS,7aS,7bR)- [ACD/Index Name]
Galiellalactone

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

NCI60_015293 [DBID]
NSC645020 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 400.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.3±6.0 kJ/mol
Flash Point: 182.1±19.5 °C
Index of Refraction: 1.577
Molar Refractivity: 49.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.53
ACD/KOC (pH 5.5): 133.33
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.53
ACD/KOC (pH 7.4): 133.33
Polar Surface Area: 47 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 150.5±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-006  (Modified Grain method)
    Subcooled liquid VP: 1.74E-005 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):  4.567e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3225.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.953E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -6.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6453
   Biowin2 (Non-Linear Model)     :   0.9313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6488
   Biowin6 (MITI Non-Linear Model):   0.5331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2789
 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):  0.00232 Pa (1.74E-005 mm Hg)
  Log Koa (Koawin est  ): 7.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  8.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0446 
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  0.000668 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4107 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.598 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): 0.0692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.67
      Log Koc:  1.315 

 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: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.785E+005  hours   (1.16E+004 days)
    Half-Life from Model Lake : 3.038E+006  hours   (1.266E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0371          4.28         1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 937 hr




                    

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