ChemSpider 2D Image | (1S,4R,9beta,24R)-1,24,25-Trihydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-en-11-one | C30H50O4

(1S,4R,9β,24R)-1,24,25-Trihydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-en-11-one

  • Molecular FormulaC30H50O4
  • Average mass474.716 Da
  • Monoisotopic mass474.370911 Da
  • ChemSpider ID354099

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,4R,9β,24R)-1,24,25-Trihydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-en-11-on [German] [ACD/IUPAC Name]
(1S,4R,9β,24R)-1,24,25-Trihydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-en-11-one [ACD/IUPAC Name]
(1S,4R,9β,24R)-1,24,25-Trihydroxy-9,10,14-triméthyl-4,9-cyclo-9,10-sécocholest-5-én-11-one [French] [ACD/IUPAC Name]
Estr-5-en-11-one, 17-[(1R,4R)-4,5-dihydroxy-1,5-dimethylhexyl]-3-hydroxy-4,4,9,14-tetramethyl-, (3β,9β,10α,17β)- [ACD/Index Name]
(24R)-11-Oxocucurbit-5-ene-3β,24,25-triol
(3S,8S,9R,10R,13R,14S,17R)-17-((2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxy-4,4,9,13,14-pentamethyl-3,4,7,8,9,10,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11(2H)-one
11-Oxomogrol
88930-16-9 [RN]
Bryodulcosigenin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465204/

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

NCI60_038830 [DBID]
NSC710352 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 594.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.8 mmHg at 25°C
    Enthalpy of Vaporization: 101.8±6.0 kJ/mol
    Flash Point: 327.6±26.6 °C
    Index of Refraction: 1.548
    Molar Refractivity: 137.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4553.36
    ACD/KOC (pH 5.5): 14461.95
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 4553.36
    ACD/KOC (pH 7.4): 14461.95
    Polar Surface Area: 78 Å2
    Polarizability: 54.3±0.5 10-24cm3
    Surface Tension: 45.8±5.0 dyne/cm
    Molar Volume: 431.8±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-015  (Modified Grain method)
    Subcooled liquid VP: 5.29E-013 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):  0.006622
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.745E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -8.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0738
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3869  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6323  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2530
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5135
 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):  7.05E-011 Pa (5.29E-013 mm Hg)
  Log Koa (Koawin est  ): 14.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E+004 
       Octanol/air (Koa) model:  36.1 
   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 = 167.1991 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 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    :  3.83E+004
      Log Koc:  4.583 

 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 = 3.984 (BCF = 9647)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.378E+006  hours   (2.658E+005 days)
    Half-Life from Model Lake : 6.958E+007  hours   (2.899E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.00535         1.09         1000       
   Water     1.46            4.32e+003    1000       
   Soil      46.9            8.64e+003    1000       
   Sediment  51.6            3.89e+004    0          
     Persistence Time: 9.2e+003 hr

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