ChemSpider 2D Image | (4aS,5R,8aR,9aS)-4a,6,7,8a,9,9a-Hexahydro-9a-hydroxy-3,4a,5-trimethylnaphtho[2,3-b]furan-2,8(4H,5H)-dione | C15H20O4

(4aS,5R,8aR,9aS)-4a,6,7,8a,9,9a-Hexahydro-9a-hydroxy-3,4a,5-trimethylnaphtho[2,3-b]furan-2,8(4H,5H)-dione

  • Molecular FormulaC15H20O4
  • Average mass264.317 Da
  • Monoisotopic mass264.136169 Da
  • ChemSpider ID2339864

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4aS,5R,8aR,9aS)-4a,6,7,8a,9,9a-Hexahydro-9a-hydroxy-3,4a,5-trimethylnaphtho[2,3-b]furan-2,8(4H,5H)-dione
(4aS,5R,8aR,9aS)-9a-Hydroxy-3,4a,5-trimethyl-4a,6,7,8a,9,9a-hexahydronaphtho[2,3-b]furan-2,8(4H,5H)-dion [German] [ACD/IUPAC Name]
(4aS,5R,8aR,9aS)-9a-Hydroxy-3,4a,5-trimethyl-4a,6,7,8a,9,9a-hexahydronaphtho[2,3-b]furan-2,8(4H,5H)-dione [ACD/IUPAC Name]
(4aS,5R,8aR,9aS)-9a-Hydroxy-3,4a,5-triméthyl-4a,6,7,8a,9,9a-hexahydronaphto[2,3-b]furane-2,8(4H,5H)-dione [French] [ACD/IUPAC Name]
35481-83-5 [RN]
Naphtho[2,3-b]furan-2,8(4H,5H)-dione, 4a,6,7,8a,9,9a-hexahydro-9a-hydroxy-3,4a,5-trimethyl-, (4aS,5R,8aR,9aS)- [ACD/Index Name]
Istanbulin A
Istanbulin-A
Naphtho(2,3-b)furan-2,8(4H,5H)-dione, 4a,6,7,8a,9,9a-hexahydro-9a-hydroxy-3,4a,5-trimethyl-, (4aS-(4aα,5α,8aβ,9aβ))-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 462.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.4±6.0 kJ/mol
Flash Point: 174.3±22.2 °C
Index of Refraction: 1.556
Molar Refractivity: 68.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.84
ACD/KOC (pH 5.5): 123.15
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.84
ACD/KOC (pH 7.4): 123.06
Polar Surface Area: 64 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 212.4±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  1013
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1594.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.008E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -9.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4349
   Biowin2 (Non-Linear Model)     :   0.3625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6275
   Biowin6 (MITI Non-Linear Model):   0.4300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6923
 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):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 11.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  0.188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5796 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.987 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.39
      Log Koc:  1.215 

 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 = 0.921 (BCF = 8.343)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.316E+008  hours   (9.65E+006 days)
    Half-Life from Model Lake : 2.527E+009  hours   (1.053E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.00035         1.92         1000       
   Water     21.2            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0936          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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