ChemSpider 2D Image | Sarmentogenin | C23H34O5

Sarmentogenin

  • Molecular FormulaC23H34O5
  • Average mass390.513 Da
  • Monoisotopic mass390.240631 Da
  • ChemSpider ID6197

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,5β,11α)-3,11,14-Trihydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β,11α)-3,11,14-Trihydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β,11α)-3,11,14-Trihydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
3b,11a,14-Trihydroxy-5b-card-20(22)-enolide
76-28-8 [RN]
Card-20(22)-enolide, 3,11,14-trihydroxy-, (3β,5β,11α)- [ACD/Index Name]
Sarmentogenin
11-α-Hydroxydigitoxigenin
3β,11α,14-trihydroxy-5β-card-20(22)-enolide
4-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EX5655UIRZ [DBID]
UNII:EX5655UIRZ [DBID]
UNII-EX5655UIRZ [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of cardenolides that is 5<stereo>beta</stereo>-card-20(22)-enolide which is substituted by hydroxy groups at the 3<stereo>beta</stereo>, 11<stereo>alpha</stereo>, and 14<stereo>b eta</stereo> positions. ChEBI CHEBI:37665
      A member of the class of cardenolides that is 5beta-card-20(22)-enolide which is substituted by hydroxy groups at the 3beta, 11alpha, and 14b; eta positions. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37665

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 589.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.0±6.0 kJ/mol
Flash Point: 203.0±23.6 °C
Index of Refraction: 1.609
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.34
ACD/KOC (pH 5.5): 145.00
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.34
ACD/KOC (pH 7.4): 145.00
Polar Surface Area: 87 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 301.0±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-015  (Modified Grain method)
    MP  (exp database):  280 deg C
    Subcooled liquid VP: 1.08E-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):  150.2
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3427.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.611E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -9.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5015
   Biowin2 (Non-Linear Model)     :   0.1992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1600  (months      )
   Biowin4 (Primary Survey Model) :   3.3118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6784
   Biowin6 (MITI Non-Linear Model):   0.1574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8053
 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):  1.44E-010 Pa (1.08E-012 mm Hg)
  Log Koa (Koawin est  ): 10.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+004 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.0994 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.508 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    :  1942
      Log Koc:  3.288 

 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 = 0.533 (BCF = 3.414)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.052E+007  hours   (2.105E+006 days)
    Half-Life from Model Lake : 5.512E+008  hours   (2.297E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0763          1.67         1000       
   Water     38.6            1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 958 hr

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