ChemSpider 2D Image | Piscidinol A | C30H50O4

Piscidinol A

  • Molecular FormulaC30H50O4
  • Average mass474.716 Da
  • Monoisotopic mass474.370911 Da
  • ChemSpider ID10176991

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(13α,14β,17α,20S,23R,24S)-23,24,25-Trihydroxylanost-7-en-3-on [German] [ACD/IUPAC Name]
(13α,14β,17α,20S,23R,24S)-23,24,25-Trihydroxylanost-7-en-3-one [ACD/IUPAC Name]
(13α,14β,17α,20S,23R,24S)-23,24,25-Trihydroxylanost-7-én-3-one [French] [ACD/IUPAC Name]
100198-09-2 [RN]
Lanost-7-en-3-one, 23,24,25-trihydroxy-, (13α,14β,17α,20S,23R,24S)- [ACD/Index Name]
Piscidinol A
(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-Pentamethyl-17-((2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl)-4,5,6,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta
(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-((2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl)-4,5,6,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one
(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(1S,3R,4S)-3,4,5-trihydroxy-1,5-dimethyl-hexyl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
[100198-09-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000563510 [DBID]
SMR000232320 [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: 599.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.9 mmHg at 25°C
    Enthalpy of Vaporization: 102.4±6.0 kJ/mol
    Flash Point: 330.3±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: 5.81
    ACD/LogD (pH 5.5): 5.73
    ACD/BCF (pH 5.5): 13431.42
    ACD/KOC (pH 5.5): 31368.78
    ACD/LogD (pH 7.4): 5.73
    ACD/BCF (pH 7.4): 13431.42
    ACD/KOC (pH 7.4): 31368.78
    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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-015  (Modified Grain method)
    Subcooled liquid VP: 6.99E-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):  0.008222
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.899 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]:  3.069E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -8.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.057
      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)    :   0.1602
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8648
 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):  9.32E-011 Pa (6.99E-013 mm Hg)
  Log Koa (Koawin est  ): 14.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E+004 
       Octanol/air (Koa) model:  28 
   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 = 164.2584 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.781 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    :  3.783E+004
      Log Koc:  4.578 

 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 = 3.900 (BCF = 7937)
       log Kow used: 5.97 (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:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.0056          1.1          1000       
   Water     1.63            4.32e+003    1000       
   Soil      48.6            8.64e+003    1000       
   Sediment  49.8            3.89e+004    0          
     Persistence Time: 8.88e+003 hr

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