ChemSpider 2D Image | (8Z)-4,6a-Bis(acetoxymethyl)-9a-methyl-3-oxo-1a,1b,3,5,6,6a,7a,9a-octahydrobisoxireno[5,6:9,10]cyclodeca[1,2-b]furan-5-yl 2-methylpropanoate | C23H28O10

(8Z)-4,6a-Bis(acetoxymethyl)-9a-methyl-3-oxo-1a,1b,3,5,6,6a,7a,9a-octahydrobisoxireno[5,6:9,10]cyclodeca[1,2-b]furan-5-yl 2-methylpropanoate

  • Molecular FormulaC23H28O10
  • Average mass464.462 Da
  • Monoisotopic mass464.168243 Da
  • ChemSpider ID4579031

  • Double-bond stereo - Double-bond stereo

More details:

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

(8Z)-4,6a-Bis(acetoxymethyl)-9a-methyl-3-oxo-1a,1b,3,5,6,6a,7a,9a-octahydrobisoxireno[5,6:9,10]cyclodeca[1,2-b]furan-5-yl 2-methylpropanoate [ACD/IUPAC Name]
(8Z)-4,6a-Bis(acetoxymethyl)-9a-methyl-3-oxo-1a,1b,3,5,6,6a,7a,9a-octahydrobisoxireno[5,6:9,10]cyclodeca[1,2-b]furan-5-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (8Z)-4,6a-bis(acétoxyméthyl)-9a-méthyl-3-oxo-1a,1b,3,5,6,6a,7a,9a-octahydrobisoxiréno[5,6:9,10]cyclodéca[1,2-b]furan-5-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (8Z)-4,6a-bis[(acetyloxy)methyl]-1a,1b,3,5,6,6a,7a,9a-octahydro-9a-methyl-3-oxobisoxireno[5,6:9,10]cyclodeca[1,2-b]furan-5-yl ester [ACD/Index Name]
4,6a-Bis((acetyloxy)methyl)-9a-methyl-3-oxo-1a,1b,3,5,6,6a,7a,9a-octahydrodioxireno[2',3':5,6:2',3':9,10]cyclodeca[1,2-b]furan-5-yl 2-methylpropanoate

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

AIDS144426 [DBID]
AIDS-144426 [DBID]
NSC666857 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 594.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 255.9±30.2 °C
Index of Refraction: 1.554
Molar Refractivity: 110.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.40
ACD/KOC (pH 5.5): 83.67
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.40
ACD/KOC (pH 7.4): 83.67
Polar Surface Area: 130 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 344.9±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-010  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  370.6
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  317.26 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Diepoxides
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.127E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -14.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1606
   Biowin2 (Non-Linear Model)     :   0.9188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2920  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7671  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9755
   Biowin6 (MITI Non-Linear Model):   0.5293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2805
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 15.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  358 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.2506 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.114 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.196873 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.544 Min
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4948
      Log Koc:  3.694 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.892E+013  hours   (7.882E+011 days)
    Half-Life from Model Lake : 2.064E+014  hours   (8.599E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.99e-008       0.447        1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement