ChemSpider 2D Image | 2-[6-Acetoxy-5-(acetoxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]-1-(2-oxo-2,5-dihydro-3-furanyl)ethyl acetate | C26H36O8

2-[6-Acetoxy-5-(acetoxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]-1-(2-oxo-2,5-dihydro-3-furanyl)ethyl acetate

  • Molecular FormulaC26H36O8
  • Average mass476.559 Da
  • Monoisotopic mass476.241028 Da
  • ChemSpider ID10009389

More details:

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

2(5H)-Furanone, 3-[1-(acetyloxy)-2-[6-(acetyloxy)-5-[(acetyloxy)methyl]decahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]- [ACD/Index Name]
2-[6-Acetoxy-5-(acetoxymethyl)-5,8a-dimethyl-2-methylendecahydro-1-naphthalinyl]-1-(2-oxo-2,5-dihydro-3-furanyl)ethyl-acetat [German] [ACD/IUPAC Name]
2-[6-Acetoxy-5-(acetoxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]-1-(2-oxo-2,5-dihydro-3-furanyl)ethyl acetate [ACD/IUPAC Name]
Acétate de 2-[6-acétoxy-5-(acétoxyméthyl)-5,8a-diméthyl-2-méthylènedécahydro-1-naphtalényl]-1-(2-oxo-2,5-dihydro-3-furanyl)éthyle [French] [ACD/IUPAC Name]
[2-acetyloxy-5-[2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
1212196-24-1 [RN]
2-{6-(acetyloxy)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl}-1-(2-oxo-2,5-dihydro-3-furanyl)ethyl acetate
2-{6-(acetyloxy)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl}-1-(2-oxo-2,5-dihydrofuran-3-yl)ethyl acetate
AG-L-12550
AGN-PC-00H4K7
More...

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

AE-508/36397063 [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: 568.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 240.7±30.2 °C
Index of Refraction: 1.524
Molar Refractivity: 122.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 993.55
ACD/KOC (pH 5.5): 4863.94
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 993.55
ACD/KOC (pH 7.4): 4863.94
Polar Surface Area: 105 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 401.4±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-010  (Modified Grain method)
    Subcooled liquid VP: 9.22E-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):  0.1425
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.885E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8495
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7691  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0093
   Biowin6 (MITI Non-Linear Model):   0.7477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3590
 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):  1.23E-006 Pa (9.22E-009 mm Hg)
  Log Koa (Koawin est  ): 13.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44 
       Octanol/air (Koa) model:  15.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.9306 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.200 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.812E+006
      Log Koc:  6.449 

 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 = 2.772 (BCF = 591.8)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.048E+008  hours   (4.365E+006 days)
    Half-Life from Model Lake : 1.143E+009  hours   (4.762E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.00904         1.37         1000       
   Water     10.9            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  8.33            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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