ChemSpider 2D Image | GAILLARDIN | C17H22O5

GAILLARDIN

  • Molecular FormulaC17H22O5
  • Average mass306.354 Da
  • Monoisotopic mass306.146729 Da
  • ChemSpider ID234903

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(-)-Gaillardin
(3aR,4aR,5R,7S,7aS,9aS)-5-Hydroxy-5,8-dimethyl-3-methylen-2-oxo-2,3,3a,4,4a,5,6,7,7a,9a-decahydroazuleno[6,5-b]furan-7-yl-acetat [German] [ACD/IUPAC Name]
(3aR,4aR,5R,7S,7aS,9aS)-5-Hydroxy-5,8-dimethyl-3-methylene-2-oxo-2,3,3a,4,4a,5,6,7,7a,9a-decahydroazuleno[6,5-b]furan-7-yl acetate [ACD/IUPAC Name]
14682-46-3 [RN]
Acétate de (3aR,4aR,5R,7S,7aS,9aS)-5-hydroxy-5,8-diméthyl-3-méthylène-2-oxo-2,3,3a,4,4a,5,6,7,7a,9a-décahydroazuléno[6,5-b]furan-7-yle [French] [ACD/IUPAC Name]
Azuleno[6,5-b]furan-2(3H)-one, 7-(acetyloxy)-3a,4,4a,5,6,7,7a,9a-octahydro-5-hydroxy-5,8-dimethyl-3-methylene-, (3aR,4aR,5R,7S,7aS,9aS)- [ACD/Index Name]
GAILLARDIN
(3AR,4AR,5R,7S,7AS,9AS)-5-HYDROXY-5,8-DIMETHYL-3-METHYLIDENE-2-OXO-2H,3H,3AH,4H,4AH,5H,6H,7H,7AH,9AH-AZULENO[6,5-B]FURAN-7-YL ACETATE
AZULENO[6,5-B]FURAN-2(3H)-ONE,7-(ACETYLOXY)-3A,4,4A,5,6,7,7A,9A-OCTAHYDRO-5-HYDROXY-5,8-DIMETHYL-3-METHYLENE-,(3AR,4AR,5R,7S,7AS,9AS)-

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

C09455 [DBID]
NSC106394 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.5±6.0 kJ/mol
Flash Point: 167.1±22.2 °C
Index of Refraction: 1.551
Molar Refractivity: 79.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.42
ACD/KOC (pH 5.5): 131.71
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.42
ACD/KOC (pH 7.4): 131.71
Polar Surface Area: 73 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 247.8±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-009  (Modified Grain method)
    Subcooled liquid VP: 4.58E-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):  3422
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.309E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -9.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7661
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6773
   Biowin6 (MITI Non-Linear Model):   0.2577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3435
 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):  6.11E-006 Pa (4.58E-008 mm Hg)
  Log Koa (Koawin est  ): 10.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.491 
       Octanol/air (Koa) model:  0.00498 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.2757 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.016 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.57
      Log Koc:  1.912 

 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 = 0.227 (BCF = 1.685)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.365E+007  hours   (2.236E+006 days)
    Half-Life from Model Lake : 5.853E+008  hours   (2.439E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00469         0.477        1000       
   Water     39.1            900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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