ChemSpider 2D Image | (5alpha,17xi,20xi)-3-Acetoxy-4,4,14-trimethyl-7,11-dioxochol-8-en-24-oic acid | C29H42O6

(5α,17ξ,20ξ)-3-Acetoxy-4,4,14-trimethyl-7,11-dioxochol-8-en-24-oic acid

  • Molecular FormulaC29H42O6
  • Average mass486.640 Da
  • Monoisotopic mass486.298126 Da
  • ChemSpider ID9550097

  • defined stereocentres - 4 of 7 defined stereocentres

More details:

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

(5α,17ξ,20ξ)-3-(acetyloxy)-4,4,14-trimethyl-7,11-dioxochol-8-en-24-oic acid
(5α,17ξ,20ξ)-3-Acetoxy-4,4,14-trimethyl-7,11-dioxochol-8-en-24-oic acid [ACD/IUPAC Name]
(5α,17ξ,20ξ)-3-Acetoxy-4,4,14-trimethyl-7,11-dioxochol-8-en-24-säure [German] [ACD/IUPAC Name]
Acide (5α,17ξ,20ξ)-3-acétoxy-4,4,14-triméthyl-7,11-dioxochol-8-én-24-oïque [French] [ACD/IUPAC Name]
Chol-8-en-24-oic acid, 3-(acetyloxy)-4,4,14-trimethyl-7,11-dioxo-, (5α,17ξ,20ξ)- [ACD/Index Name]
4-((5R,10S,13R,14R)-3-acetoxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CHEMBL211039

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

Density: 1.2±0.1 g/cm3
Boiling Point: 597.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 97.2±6.0 kJ/mol
Flash Point: 188.8±23.6 °C
Index of Refraction: 1.544
Molar Refractivity: 131.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1065.85
ACD/KOC (pH 5.5): 2982.81
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 16.99
ACD/KOC (pH 7.4): 47.56
Polar Surface Area: 98 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 415.7±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) =  7.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-012  (Modified Grain method)
    Subcooled liquid VP: 3.83E-010 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):  0.0009369
       log Kow used: 7.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002838 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.45  (KowWin est)
  Log Kaw used:  -12.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0407
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7351  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1019  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5019
   Biowin6 (MITI Non-Linear Model):   0.0599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1986
 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):  5.11E-008 Pa (3.83E-010 mm Hg)
  Log Koa (Koawin est  ): 20.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58.7 
       Octanol/air (Koa) model:  5.68E+007 
   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 = 120.6866 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  4208
      Log Koc:  3.624 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.334E+011  hours   (1.806E+010 days)
    Half-Life from Model Lake : 4.728E+012  hours   (1.97E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       1.05e-005       2.1          1000       
   Water     0.612           4.32e+003    1000       
   Soil      52.9            8.64e+003    1000       
   Sediment  46.5            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

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