ChemSpider 2D Image | ajugarin II | C22H32O6

ajugarin II

  • Molecular FormulaC22H32O6
  • Average mass392.486 Da
  • Monoisotopic mass392.219879 Da
  • ChemSpider ID2342194

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

{(1R,4aR,5S,6R,8S,8aR)-8-Hydroxy-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate [ACD/IUPAC Name]
{(1R,4aR,5S,6R,8S,8aR)-8-Hydroxy-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl-acetat [German] [ACD/IUPAC Name]
2(5H)-Furanone, 4-[2-[(1R,4aR,5S,6R,8S,8aR)-8a-[(acetyloxy)methyl]octahydro-8-hydroxy-5,6-dimethylspiro[naphthalene-1(2H),2'-oxiran]-5-yl]ethyl]- [ACD/Index Name]
62640-06-6 [RN]
Acétate de {(1R,4aR,5S,6R,8S,8aR)-8-hydroxy-5,6-diméthyl-5-[2-(5-oxo-2,5-dihydro-3-furanyl)éthyl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}méthyle [French] [ACD/IUPAC Name]
ajugarin II
Ajugarin-II
[(1S,2R,4S,4aR,5R,8aR)-4-hydroxy-1,2-dimethyl-1-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[decalin-5,2'-oxirane]-4a-yl]methyl acetate
[(4R,4aR,5S,7R,8S,8aR)-5-hydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
[(4R,4aR,5S,7R,8S,8aR)-5-hydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl ethanoate
More...

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

30Y1ZRM6UE [DBID]
UNII:30Y1ZRM6UE [DBID]
UNII-30Y1ZRM6UE [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: 553.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.9±6.0 kJ/mol
Flash Point: 188.9±16.7 °C
Index of Refraction: 1.552
Molar Refractivity: 102.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.90
ACD/KOC (pH 5.5): 546.83
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.90
ACD/KOC (pH 7.4): 546.83
Polar Surface Area: 85 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 320.4±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-012  (Modified Grain method)
    Subcooled liquid VP: 2.51E-010 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):  61.74
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-013  atm-m3/mole
   Group Method:   7.92E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.242E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -11.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1686
   Biowin2 (Non-Linear Model)     :   0.1316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1272  (months      )
   Biowin4 (Primary Survey Model) :   3.3988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9088
   Biowin6 (MITI Non-Linear Model):   0.6427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7834
 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):  3.35E-008 Pa (2.51E-010 mm Hg)
  Log Koa (Koawin est  ): 13.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  89.6 
       Octanol/air (Koa) model:  23.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7647 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.078 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    :  181.3
      Log Koc:  2.258 

 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 = 1.330 (BCF = 21.4)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.054E+010  hours   (4.394E+008 days)
    Half-Life from Model Lake :  1.15E+011  hours   (4.793E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.00282         1.96         1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.152           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

Click to predict properties on the Chemicalize site


Advertisement