ChemSpider 2D Image | 21alpha-Acetoxyfriedelan-3-one | C32H52O3

21α-Acetoxyfriedelan-3-one

  • Molecular FormulaC32H52O3
  • Average mass484.754 Da
  • Monoisotopic mass484.391632 Da
  • ChemSpider ID170086

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3R,4aS,6aR,6bS,8aS,9R,12aS,12bS,14aS,14bR)-2,2,4a,6a,8a,9,12b,14a-Octamethyl-10-oxodocosahydro-3-picenyl acetate [ACD/IUPAC Name]
(3R,4aS,6aR,6bS,8aS,9R,12aS,12bS,14aS,14bR)-2,2,4a,6a,8a,9,12b,14a-Octamethyl-10-oxodocosahydro-3-picenyl-acetat [German] [ACD/IUPAC Name]
21α-Acetoxyfriedelan-3-one
3(2H)-Picenone, 10-(acetyloxy)eicosahydro-4,4a,6b,8a,11,11,12b,14a-octamethyl-, (4R,4aS,6aS,6bR,8aS,10R,12aR,12bS,14aS,14bS)- [ACD/Index Name]
Acétate de (3R,4aS,6aR,6bS,8aS,9R,12aS,12bS,14aS,14bR)-2,2,4a,6a,8a,9,12b,14a-octaméthyl-10-oxodocosahydro-3-picényle [French] [ACD/IUPAC Name]
(3R,4AS,6AR,6BS,8AS,9R,12AS,12BS,14AS,14BR)-2,2,4A,6A,8A,9,12B,14A-OCTAMETHYL-10-OXO-DOCOSAHYDROPICEN-3-YL ACETATE
(3R,4AS,6AR,6BS,8AS,9R,12AS,12BS,14AS,14BR)-2,2,4A,6A,8A,9,12B,14A-OCTAMETHYL-10-OXO-TETRADECAHYDRO-1H-PICEN-3-YL ACETATE
21-acetoxyfriedelan-3-one
84749-92-8 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 523.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 216.1±22.7 °C
Index of Refraction: 1.525
Molar Refractivity: 141.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 9.72
ACD/LogD (pH 5.5): 9.13
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2192658.50
ACD/LogD (pH 7.4): 9.13
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2192658.50
Polar Surface Area: 43 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 39.9±5.0 dyne/cm
Molar Volume: 462.8±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) =  8.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-010  (Modified Grain method)
    Subcooled liquid VP: 4.13E-008 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):  8.355e-005
       log Kow used: 8.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-006  atm-m3/mole
   Group Method:   4.45E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.489E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.23  (KowWin est)
  Log Kaw used:  -3.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4058
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9729  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4344  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4003
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1084
 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):  5.51E-006 Pa (4.13E-008 mm Hg)
  Log Koa (Koawin est  ): 12.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  0.247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7059 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.914E+006
      Log Koc:  6.593 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.122 (BCF = 1323)
       log Kow used: 8.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.897E+004  hours   (1207 days)
    Half-Life from Model Lake : 3.162E+005  hours   (1.318E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.021           7.19         1000       
   Water     0.709           4.32e+003    1000       
   Soil      43.1            8.64e+003    1000       
   Sediment  56.2            3.89e+004    0          
     Persistence Time: 1.16e+004 hr

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