ChemSpider 2D Image | Salvinorin A Propionate | C24H30O8

Salvinorin A Propionate

  • Molecular FormulaC24H30O8
  • Average mass446.490 Da
  • Monoisotopic mass446.194061 Da
  • ChemSpider ID559212

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-Furyl)-6a,10b-diméthyl-4,10-dioxo-9-(propionyloxy)dodécahydro-2H-benzo[f]isochromène-7-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-Naphtho[2,1-c]pyran-7-carboxylic acid, 2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-9-(1-oxopropoxy)-, methyl ester, (2S,4aR,6aR,7R,9S,10aS,10bR)- [ACD/Index Name]
689295-71-4 [RN]
Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furyl)-6a,10b-dimethyl-4,10-dioxo-9-(propionyloxy)dodecahydro-2H-benzo[f]isochromene-7-carboxylate [ACD/IUPAC Name]
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(propanoyloxy)dodecahydro-2H-benzo[f]isochromene-7-carboxylate
Methyl-(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furyl)-6a,10b-dimethyl-4,10-dioxo-9-(propionyloxy)dodecahydro-2H-benzo[f]isochromen-7-carboxylat [German] [ACD/IUPAC Name]
Salvinorin A Propionate
(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-9-(1-oxopropoxy)-2H-naphtho[2,1-c]pyran-7-carboxylic acid, methyl ester
(2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(propionyloxy)-dodecahydro-1H-benzo[f]isochromene-7-carboxylate
(3S,4aR,4bS,6S,8R,8aR,10aR)-3-Furan-3-yl-4a,8a-dimethyl-1,5-dioxo-6-propionyloxy-dodecahydro-2-oxa-phenanthrene-8-carboxylic acid methyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 573.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.6±30.1 °C
Index of Refraction: 1.545
Molar Refractivity: 111.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.33
ACD/KOC (pH 5.5): 810.90
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.33
ACD/KOC (pH 7.4): 810.90
Polar Surface Area: 109 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 352.0±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-011  (Modified Grain method)
    Subcooled liquid VP: 7.96E-009 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):  7.79
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.712E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -10.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6965
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1864  (months      )
   Biowin4 (Primary Survey Model) :   3.5613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8626
   Biowin6 (MITI Non-Linear Model):   0.5409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5765
 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):  1.06E-006 Pa (7.96E-009 mm Hg)
  Log Koa (Koawin est  ): 13.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83 
       Octanol/air (Koa) model:  4.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5157 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.515E+004
      Log Koc:  4.814 

 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 = 1.377 (BCF = 23.83)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.676E+009  hours   (6.985E+007 days)
    Half-Life from Model Lake : 1.829E+010  hours   (7.62E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.000611        2.2          1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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