ChemSpider 2D Image | (1R,3R,4aR,4bS,10aS,10bS,12aS)-3-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)-4b,7,7,10a-tetramethylhexadecahydro-1H-naphtho[2,1-f]isochromen-1-yl acetate | C27H40O6

(1R,3R,4aR,4bS,10aS,10bS,12aS)-3-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)-4b,7,7,10a-tetramethylhexadecahydro-1H-naphtho[2,1-f]isochromen-1-yl acetate

  • Molecular FormulaC27H40O6
  • Average mass460.603 Da
  • Monoisotopic mass460.282501 Da
  • ChemSpider ID8847013

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(1R,3R,4aR,4bS,10aS,10bS,12aS)-3-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)-4b,7,7,10a-tetramethylhexadecahydro-1H-naphtho[2,1-f]isochromen-1-yl acetate [ACD/IUPAC Name]
(1R,3R,4aR,4bS,10aS,10bS,12aS)-3-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)-4b,7,7,10a-tetramethylhexadecahydro-1H-naphtho[2,1-f]isochromen-1-yl-acetat [German] [ACD/IUPAC Name]
2(5H)-Furanone, 4-[(1R,3R,4aR,4bS,10aS,10bS,12aS)-1-(acetyloxy)hexadecahydro-4b,7,7,10a-tetramethyl-1H-phenanthro[2,1-c]pyran-3-yl]-5-hydroxy- [ACD/Index Name]
Acétate de (1R,3R,4aR,4bS,10aS,10bS,12aS)-3-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)-4b,7,7,10a-tétraméthylhexadécahydro-1H-naphto[2,1-f]isochromén-1-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 593.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.5±6.0 kJ/mol
Flash Point: 192.8±23.6 °C
Index of Refraction: 1.555
Molar Refractivity: 123.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3035.63
ACD/KOC (pH 5.5): 10818.87
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3022.92
ACD/KOC (pH 7.4): 10773.57
Polar Surface Area: 82 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 384.7±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-014  (Modified Grain method)
    Subcooled liquid VP: 5.83E-012 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):  0.5728
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.322E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -11.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1362
   Biowin2 (Non-Linear Model)     :   0.0545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9766  (months      )
   Biowin4 (Primary Survey Model) :   3.3005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6479
   Biowin6 (MITI Non-Linear Model):   0.0645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1027
 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):  7.77E-010 Pa (5.83E-012 mm Hg)
  Log Koa (Koawin est  ): 16.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.86E+003 
       Octanol/air (Koa) model:  2.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.8091 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.261 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2748
      Log Koc:  3.439 

 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 = 2.779 (BCF = 600.6)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.579E+010  hours   (6.578E+008 days)
    Half-Life from Model Lake : 1.722E+011  hours   (7.175E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.0247          1.5          1000       
   Water     10.3            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  10.6            1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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