ChemSpider 2D Image | saikogenin A | C30H48O4

saikogenin A

  • Molecular FormulaC30H48O4
  • Average mass472.700 Da
  • Monoisotopic mass472.355255 Da
  • ChemSpider ID90029

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,16β)-Oleana-11,13(18)-dien-3,16,23,28-tetrol [German] [ACD/IUPAC Name]
(3β,16β)-Oleana-11,13(18)-diene-3,16,23,28-tetrol [ACD/IUPAC Name]
(3β,16β)-Oléana-11,13(18)-diène-3,16,23,28-tétrol [French] [ACD/IUPAC Name]
(3β,4α,16β)-Oleana-11,13(18)-diene-3,16,23,28-tetrol
5092-09-1 [RN]
Oleana-11,13(18)-diene-3,16,23,28-tetrol, (3β,16β)- [ACD/Index Name]
saikogenin A
(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diol
Saikogenin D

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

NSC 258312 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 607.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.5±6.0 kJ/mol
Flash Point: 252.4±26.1 °C
Index of Refraction: 1.586
Molar Refractivity: 136.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19384.86
ACD/KOC (pH 5.5): 40789.87
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19384.86
ACD/KOC (pH 7.4): 40789.87
Polar Surface Area: 81 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 405.8±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-016  (Modified Grain method)
    Subcooled liquid VP: 3.66E-014 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):  0.05262
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.513E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -6.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0538
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5217  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7629  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6773
   Biowin6 (MITI Non-Linear Model):   0.0908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0130
 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):  4.88E-012 Pa (3.66E-014 mm Hg)
  Log Koa (Koawin est  ): 11.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.15E+005 
       Octanol/air (Koa) model:  0.0923 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.881 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.7359 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.025 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   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    :  8.989E+005
      Log Koc:  5.954 

 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 = 3.184 (BCF = 1529)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.785E+005  hours   (7439 days)
    Half-Life from Model Lake : 1.948E+006  hours   (8.116E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.00334         0.409        1000       
   Water     4.28            4.32e+003    1000       
   Soil      73              8.64e+003    1000       
   Sediment  22.7            3.89e+004    0          
     Persistence Time: 5.76e+003 hr

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