ChemSpider 2D Image | sarcoaldesterol A | C30H52O4

sarcoaldesterol A

  • Molecular FormulaC30H52O4
  • Average mass476.732 Da
  • Monoisotopic mass476.386566 Da
  • ChemSpider ID8966087

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(3β,5α,6β,11α)-Gorgostan-3,5,6,11-tetrol [German] [ACD/IUPAC Name]
(3β,5α,6β,11α)-Gorgostane-3,5,6,11-tetrol [ACD/IUPAC Name]
(3β,5α,6β,11α)-Gorgostane-3,5,6,11-tétrol [French] [ACD/IUPAC Name]
22,24-Cyclocholane-3,5,6,11-tetrol, 23-[(1R)-1,2-dimethylpropyl]-23-methyl-, (3β,5α,6β,11α,22R,23R)- [ACD/Index Name]
sarcoaldesterol A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 570.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.2±6.0 kJ/mol
Flash Point: 231.6±24.7 °C
Index of Refraction: 1.561
Molar Refractivity: 136.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7107.95
ACD/KOC (pH 5.5): 19891.58
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7107.94
ACD/KOC (pH 7.4): 19891.58
Polar Surface Area: 81 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 422.2±3.0 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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-015  (Modified Grain method)
    Subcooled liquid VP: 4.22E-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):  0.01229
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-009  atm-m3/mole
   Group Method:   8.68E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.143E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -6.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2610
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7771  (months      )
   Biowin4 (Primary Survey Model) :   2.9345  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1559
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8016
 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):  5.63E-011 Pa (4.22E-013 mm Hg)
  Log Koa (Koawin est  ): 12.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E+004 
       Octanol/air (Koa) model:  0.416 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0368 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8.603E+005
      Log Koc:  5.935 

 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 = 3.731 (BCF = 5378)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.574E+005  hours   (6560 days)
    Half-Life from Model Lake : 1.718E+006  hours   (7.157E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.035           2.98         1000       
   Water     3.91            1.44e+003    1000       
   Soil      43.5            2.88e+003    1000       
   Sediment  52.5            1.3e+004     0          
     Persistence Time: 3.5e+003 hr

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