ChemSpider 2D Image | ajugarin I | C24H34O7

ajugarin I

  • Molecular FormulaC24H34O7
  • Average mass434.523 Da
  • Monoisotopic mass434.230438 Da
  • ChemSpider ID151741
  • 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-Acetoxy-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-Acetoxy-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)-8-(acetyloxy)-8a-[(acetyloxy)methyl]octahydro-5,6-dimethylspiro[naphthalene-1(2H),2'-oxiran]-5-yl]ethyl]- [ACD/Index Name]
62640-05-5 [RN]
Acétate de {(1R,4aR,5S,6R,8S,8aR)-8-acétoxy-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 I
[(1S,3R,4S,4aR,8R,8aR)-8a-(acetoxymethyl)-3,4-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[decalin-8,2'-oxirane]-1-yl] acetate
[(1S,3R,4S,4aR,8R,8aR)-8a-(acetyloxymethyl)-3,4-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]-1-yl] acetate
[(1S,3R,4S,4aR,8R,8aR)-8a-(acetyloxymethyl)-3,4-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]-1-yl] ethanoate

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

29UW6AH176 [DBID]
C09058 [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: 552.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 237.0±24.6 °C
Index of Refraction: 1.537
Molar Refractivity: 112.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.68
ACD/KOC (pH 5.5): 1230.76
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.68
ACD/KOC (pH 7.4): 1230.76
Polar Surface Area: 91 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 358.2±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-010  (Modified Grain method)
    Subcooled liquid VP: 5.29E-008 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):  1.446
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-012  atm-m3/mole
   Group Method:   2.56E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.215E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -9.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1641
   Biowin2 (Non-Linear Model)     :   0.6172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0145  (months      )
   Biowin4 (Primary Survey Model) :   3.4376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9667
   Biowin6 (MITI Non-Linear Model):   0.6974
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8239
 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):  7.05E-006 Pa (5.29E-008 mm Hg)
  Log Koa (Koawin est  ): 13.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  3.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0903 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.288 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): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.302E+004
      Log Koc:  4.519 

 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 = 2.105 (BCF = 127.2)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.705E+008  hours   (7.102E+006 days)
    Half-Life from Model Lake :  1.86E+009  hours   (7.748E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.000772        2.05         1000       
   Water     9.04            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.11            1.3e+004     0          
     Persistence Time: 2.83e+003 hr


Click to predict properties on the Chemicalize site