ChemSpider 2D Image | (−)-alpha-Santonin | C15H18O3

(−)-α-Santonin

  • Molecular FormulaC15H18O3
  • Average mass246.302 Da
  • Monoisotopic mass246.125595 Da
  • ChemSpider ID191779
  • defined stereocentres - 4 of 4 defined stereocentres


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

(−)-α-Santonin
(-)-a-Santonin
(-)-Santonin
(-)-α-santonin
(-)-α-Santonin
(11S)-6a-Hydroxy-3-oxoeudesma-1,4-dien-12-oic Acid g-Lactone
(3S,3aS,5aS,9bS)-2,3,3a,4,5,5a,8,9b-Octahydro-3,5a,9-trimethylnaphtho(1,2-b)furan-2,8-dione
(3S,3aS,5aS,9bS)-3,5a,9-Trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dion [German] [ACD/IUPAC Name]
(3S,3aS,5aS,9bS)-3,5a,9-Trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione [ACD/IUPAC Name]
(3S,3aS,5aS,9bS)-3,5a,9-Triméthyl-3a,5,5a,9b-tétrahydronaphto[1,2-b]furane-2,8(3H,4H)-dione [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

84508_FLUKA [DBID]
AI3-19471 [DBID]
AIDS009905 [DBID]
AIDS-009905 [DBID]
C02206 [DBID]
D00154 [DBID]
DivK1c_006414 [DBID]
KBio1_001358 [DBID]
KBio2_001270 [DBID]
KBio2_003838 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A santonin that is 3a,5,5a,9b-tetrahydronaphtho[1,2-<ital>b</ital>]furan-2,8(3<element>H</element>,4<element>H</element>)-dione substituted by methyl groups at positions 3, 5a and 9. ChEBI CHEBI:16363
      sesquiterpene Microsource [00300542]
    • Drug Status:

      undetermined activity Microsource [00300542]
    • Compound Source:

      Artemisia spp. Microsource [00300542]
      Occurs widely in plants, especially Artemisia spp. Zerenex Molecular [ZBioX-0211]
    • Bio Activity:

      Anthelmintic Zerenex Molecular [ZBioX-0211]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 423.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 189.7±28.5 °C
Index of Refraction: 1.552
Molar Refractivity: 66.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.01
ACD/KOC (pH 5.5): 328.42
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.01
ACD/KOC (pH 7.4): 328.42
Polar Surface Area: 43 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 208.5±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-007  (Modified Grain method)
    MP  (exp database):  175 deg C
    Subcooled liquid VP: 2.56E-005 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):  753.1
       log Kow used: 1.78 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  200 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.022 mg/L
    Wat Sol (Exper. database match) =  200.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.073E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -5.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6274
   Biowin2 (Non-Linear Model)     :   0.8045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5989
   Biowin6 (MITI Non-Linear Model):   0.3304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2256
 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):  0.00341 Pa (2.56E-005 mm Hg)
  Log Koa (Koawin est  ): 7.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000879 
       Octanol/air (Koa) model:  6.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0308 
       Mackay model           :  0.0657 
       Octanol/air (Koa) model:  0.000549 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3040 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.201 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0482 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  357.7
      Log Koc:  2.554 

 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 = 0.668 (BCF = 4.658)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.744E+004  hours   (726.6 days)
    Half-Life from Model Lake : 1.904E+005  hours   (7932 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.107           1.99         1000       
   Water     34              900          1000       
   Soil      65.8            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 809 hr




                    

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