ChemSpider 2D Image | Lucidumol A | C30H48O4

Lucidumol A

  • Molecular FormulaC30H48O4
  • Average mass472.700 Da
  • Monoisotopic mass472.355255 Da
  • ChemSpider ID417365

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(24S)-24,25-Dihydroxylanost-8-en-3,7-dion [German] [ACD/IUPAC Name]
(24S)-24,25-Dihydroxylanost-8-ene-3,7-dione [ACD/IUPAC Name]
(24S)-24,25-Dihydroxylanost-8-ène-3,7-dione [French] [ACD/IUPAC Name]
217476-73-8 [RN]
Lanost-8-ene-3,7-dione, 24,25-dihydroxy-, (24S)- [ACD/Index Name]
Lucidumol A
(5R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

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

AIDS085918 [DBID]
AIDS-085918 [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: 597.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.1±6.0 kJ/mol
Flash Point: 329.2±26.6 °C
Index of Refraction: 1.543
Molar Refractivity: 135.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4121.95
ACD/KOC (pH 5.5): 13467.40
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4121.95
ACD/KOC (pH 7.4): 13467.40
Polar Surface Area: 75 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 429.9±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-014  (Modified Grain method)
    Subcooled liquid VP: 2.05E-012 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):  0.008191
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.733E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -10.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2248
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2089  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4835  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2043
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1636
 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):  2.73E-010 Pa (2.05E-012 mm Hg)
  Log Koa (Koawin est  ): 16.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+004 
       Octanol/air (Koa) model:  4.48E+003 
   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 = 175.3438 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.732 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  1502
      Log Koc:  3.177 

 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 = 3.913 (BCF = 8179)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.717E+008  hours   (4.049E+007 days)
    Half-Life from Model Lake :  1.06E+010  hours   (4.417E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.00435         0.848        1000       
   Water     1.6             4.32e+003    1000       
   Soil      48.1            8.64e+003    1000       
   Sediment  50.3            3.89e+004    0          
     Persistence Time: 8.92e+003 hr

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