ChemSpider 2D Image | (3aR,5aR,6aS,6bR,10aS,12aR,12bS,12cS)-3-Acetyl-6b-(hydroxymethyl)-10,10,12a,12c-tetramethyl-1,3a,5a,6,6a,6b,7,8,9,10,10a,11,12,12a,12b,12c-hexadecahydro-4H-chryseno[12,1-bc]furan-4-one | C26H38O4

(3aR,5aR,6aS,6bR,10aS,12aR,12bS,12cS)-3-Acetyl-6b-(hydroxymethyl)-10,10,12a,12c-tetramethyl-1,3a,5a,6,6a,6b,7,8,9,10,10a,11,12,12a,12b,12c-hexadecahydro-4H-chryseno[12,1-bc]furan-4-one

  • Molecular FormulaC26H38O4
  • Average mass414.578 Da
  • Monoisotopic mass414.277008 Da
  • ChemSpider ID552405
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3aR,5aR,6aS,6bR,10aS,12aR,12bS,12cS)-3-Acetyl-6b-(hydroxymethyl)-10,10,12a,12c-tetramethyl-1,3a,5a,6,6a,6b,7,8,9,10,10a,11,12,12a,12b,12c-hexadecahydro-4H-chryseno[12,1-bc]furan-4-on [German] [ACD/IUPAC Name]
(3aR,5aR,6aS,6bR,10aS,12aR,12bS,12cS)-3-Acetyl-6b-(hydroxymethyl)-10,10,12a,12c-tetramethyl-1,3a,5a,6,6a,6b,7,8,9,10,10a,11,12,12a,12b,12c-hexadecahydro-4H-chryseno[12,1-bc]furan-4-one [ACD/IUPAC Name]
(3aR,5aR,6aS,6bR,10aS,12aR,12bS,12cS)-3-Acétyl-6b-(hydroxyméthyl)-10,10,12a,12c-tétraméthyl-1,3a,5a,6,6a,6b,7,8,9,10,10a,11,12,12a,12b,12c-hexadécahydro-4H-chryséno[12,1-bc]furan-4-one [French] [ACD/IUPAC Name]
4H-Chryseno[12,1-bc]furan-4-one, 3-acetyl-1,3a,5a,6,6a,6b,7,8,9,10,10a,11,12,12a,12b,12c-hexadecahydro-6b-(hydroxymethyl)-10,10,12a,12c-tetramethyl-, (3aR,5aR,6aS,6bR,10aS,12aR,12bS,12cS)- [ACD/Index Name]
22-Hydroxy-24-methylsedn-16-en-24-one-12β,25β-olide
3-Acetyl-6b-hydroxymethyl-10,10,12a,12c-tetramethyl-1,3a,5a,6,6a,6b,7,8,9,10,10a,11,12,12a,12b,12c-hexadecahydro-5-oxa-cyclopenta[hi]chrysen-4-one
rel-(3aR,5aR,6aS,6bR,10aS,12aR,12bS,12cS)-3-acetyl-6b-(hydroxymethyl)-10,10,12a,12c-tetramethyl-1,3a,5a,6,6a,6b,7,8,9,10,10a,11,12,12a,12b,12c-hexadecahydro-4H-chryseno[12,1-bc]furan-4-one (non-prefer

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

Density: 1.1±0.1 g/cm3
Boiling Point: 558.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.6±6.0 kJ/mol
Flash Point: 184.0±19.4 °C
Index of Refraction: 1.534
Molar Refractivity: 115.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1731.13
ACD/KOC (pH 5.5): 7237.59
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1731.13
ACD/KOC (pH 7.4): 7237.59
Polar Surface Area: 64 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 370.2±3.0 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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-013  (Modified Grain method)
    Subcooled liquid VP: 5.7E-011 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):  4.578
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.529E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -9.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1542
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7122  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9720  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6298
   Biowin6 (MITI Non-Linear Model):   0.1192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6763
 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):  7.6E-009 Pa (5.7E-011 mm Hg)
  Log Koa (Koawin est  ): 13.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  395 
       Octanol/air (Koa) model:  2.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.0782 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.199 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.963125 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.378 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    :  1.006E+004
      Log Koc:  4.002 

 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 = 2.226 (BCF = 168.1)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.792E+007  hours   (3.247E+006 days)
    Half-Life from Model Lake :   8.5E+008  hours   (3.542E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.00885         0.875        1000       
   Water     6.7             4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  1.68            3.89e+004    0          
     Persistence Time: 4.49e+003 hr




                    

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