ChemSpider 2D Image | (4S,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)-5b,8,8,11a,13a-Pentamethyl-2-oxo-2,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-b]furan-4,13-diyl diacetate | C29H42O6

(4S,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)-5b,8,8,11a,13a-Pentamethyl-2-oxo-2,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-b]furan-4,13-diyl diacetate

  • Molecular FormulaC29H42O6
  • Average mass486.640 Da
  • Monoisotopic mass486.298126 Da
  • ChemSpider ID9013946

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4S,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)-5b,8,8,11a,13a-Pentamethyl-2-oxo-2,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-b]furan-4,13-diyl diacetate [ACD/IUPAC Name]
(4S,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)-5b,8,8,11a,13a-Pentamethyl-2-oxo-2,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-b]furan-4,13-diyl-diacetat [German] [ACD/IUPAC Name]
Chryseno[1,2-b]furan-2(4H)-one, 4,13-bis(acetyloxy)-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-5b,8,8,11a,13a-pentamethyl-, (4S,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)- [ACD/Index Name]
Diacétate de (4S,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)-5b,8,8,11a,13a-pentaméthyl-2-oxo-2,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadécahydrochryséno[1,2-b]furane-4,13-diyle [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: 570.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 240.2±30.2 °C
Index of Refraction: 1.543
Molar Refractivity: 131.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29855.65
ACD/KOC (pH 5.5): 55565.94
ACD/LogD (pH 7.4): 6.19
ACD/BCF (pH 7.4): 29855.65
ACD/KOC (pH 7.4): 55565.94
Polar Surface Area: 79 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 416.2±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-011  (Modified Grain method)
    Subcooled liquid VP: 9.15E-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):  0.06192
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.09519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.690E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -6.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3027
   Biowin2 (Non-Linear Model)     :   0.8091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6959  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7878
   Biowin6 (MITI Non-Linear Model):   0.1757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2192
 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):  1.22E-006 Pa (9.15E-009 mm Hg)
  Log Koa (Koawin est  ): 11.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  0.0931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.0147 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.037 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.322E+006
      Log Koc:  6.636 

 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 = 3.041 (BCF = 1098)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.766E+005  hours   (1.152E+004 days)
    Half-Life from Model Lake : 3.017E+006  hours   (1.257E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.0148          1.94         1000       
   Water     4.64            4.32e+003    1000       
   Soil      78.9            8.64e+003    1000       
   Sediment  16.4            3.89e+004    0          
     Persistence Time: 5.63e+003 hr

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