ChemSpider 2D Image | (1aR,3S,4Z,5aR,8aR,9R,10aR)-3-Acetoxy-4,10a-dimethyl-8-methylene-7-oxo-1a,2,3,5a,7,8,8a,9,10,10a-decahydrooxireno[5,6]cyclodeca[1,2-b]furan-9-yl methacrylate | C21H26O7

(1aR,3S,4Z,5aR,8aR,9R,10aR)-3-Acetoxy-4,10a-dimethyl-8-methylene-7-oxo-1a,2,3,5a,7,8,8a,9,10,10a-decahydrooxireno[5,6]cyclodeca[1,2-b]furan-9-yl methacrylate

  • Molecular FormulaC21H26O7
  • Average mass390.427 Da
  • Monoisotopic mass390.167847 Da
  • ChemSpider ID4444787

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1aR,3S,4Z,5aR,8aR,9R,10aR)-3-Acetoxy-4,10a-dimethyl-8-methylen-7-oxo-1a,2,3,5a,7,8,8a,9,10,10a-decahydrooxireno[5,6]cyclodeca[1,2-b]furan-9-ylmethacrylat [German] [ACD/IUPAC Name]
(1aR,3S,4Z,5aR,8aR,9R,10aR)-3-Acetoxy-4,10a-dimethyl-8-methylene-7-oxo-1a,2,3,5a,7,8,8a,9,10,10a-decahydrooxireno[5,6]cyclodeca[1,2-b]furan-9-yl methacrylate [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-, (1aR,3S,4Z,5aR,8aR,9R,10aR)-3-(acetyloxy)-1a,2,3,5a,7,8,8a,9,10,10a-decahydro-4,10a-dimethyl-8-methylene-7-oxooxireno[5,6]cyclodeca[1,2-b]furan-9-yl ester [ACD/Index Name]
Méthacrylate de (1aR,3S,4Z,5aR,8aR,9R,10aR)-3-acétoxy-4,10a-diméthyl-8-méthylène-7-oxo-1a,2,3,5a,7,8,8a,9,10,10a-décahydrooxiréno[5,6]cyclodéca[1,2-b]furan-9-yle [French] [ACD/IUPAC Name]
27542-23-0 [RN]
Erioflorin acetate

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

C09412 [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: 521.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 226.5±30.2 °C
Index of Refraction: 1.533
Molar Refractivity: 99.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.75
ACD/KOC (pH 5.5): 520.28
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.75
ACD/KOC (pH 7.4): 520.28
Polar Surface Area: 91 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 319.3±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-008  (Modified Grain method)
    Subcooled liquid VP: 3.94E-007 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):  23.85
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.911E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -9.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5529
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5362  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8081  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7851
   Biowin6 (MITI Non-Linear Model):   0.2555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0315
 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):  5.25E-005 Pa (3.94E-007 mm Hg)
  Log Koa (Koawin est  ): 12.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0571 
       Octanol/air (Koa) model:  0.728 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.673 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.9588 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.898 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.275002 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.449 Min
   Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4579
      Log Koc:  3.661 

 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 = 1.254 (BCF = 17.97)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.045E+008  hours   (1.685E+007 days)
    Half-Life from Model Lake : 4.413E+009  hours   (1.839E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       8.08e-005       0.454        1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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