ChemSpider 2D Image | (3aS,5aS,6R,9bR)-3,5a-Dimethyl-9-methylene-2-oxo-2,3,3a,4,5,5a,6,9,9a,9b-decahydronaphtho[1,2-b]furan-6-yl (2E)-2-methyl-2-butenoate | C20H26O4

(3aS,5aS,6R,9bR)-3,5a-Dimethyl-9-methylene-2-oxo-2,3,3a,4,5,5a,6,9,9a,9b-decahydronaphtho[1,2-b]furan-6-yl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC20H26O4
  • Average mass330.418 Da
  • Monoisotopic mass330.183105 Da
  • ChemSpider ID21343031
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(2E)-2-Méthyl-2-buténoate de (3aS,5aS,6R,9bR)-3,5a-diméthyl-9-méthylène-2-oxo-2,3,3a,4,5,5a,6,9,9a,9b-décahydronaphto[1,2-b]furan-6-yle [French] [ACD/IUPAC Name]
(3aS,5aS,6R,9bR)-3,5a-Dimethyl-9-methylen-2-oxo-2,3,3a,4,5,5a,6,9,9a,9b-decahydronaphtho[1,2-b]furan-6-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(3aS,5aS,6R,9bR)-3,5a-Dimethyl-9-methylene-2-oxo-2,3,3a,4,5,5a,6,9,9a,9b-decahydronaphtho[1,2-b]furan-6-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3aS,5aS,6R,9bR)-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-3,5a-dimethyl-9-methylene-2-oxonaphtho[1,2-b]furan-6-yl ester, (2E)- [ACD/Index Name]
[(3R,3aS,5aS,6R,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate
c20h26o4

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

Density: 1.1±0.1 g/cm3
Boiling Point: 456.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 226.0±27.1 °C
Index of Refraction: 1.537
Molar Refractivity: 91.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 730.95
ACD/KOC (pH 5.5): 3904.56
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 730.95
ACD/KOC (pH 7.4): 3904.56
Polar Surface Area: 53 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 292.4±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
    Subcooled liquid VP: 2.35E-006 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):  3.601
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.75E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.570E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -4.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7547
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6185
   Biowin6 (MITI Non-Linear Model):   0.1576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1169
 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):  0.000313 Pa (2.35E-006 mm Hg)
  Log Koa (Koawin est  ): 8.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00957 
       Octanol/air (Koa) model:  5.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.257 
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  0.00465 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.3900 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.681 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.393749 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.083 Hrs
   Fraction sorbed to airborne particulates (phi): 0.345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.021E+004
      Log Koc:  4.009 

 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 = 2.323 (BCF = 210.5)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1218  hours   (50.76 days)
    Half-Life from Model Lake : 1.344E+004  hours   (560.1 days)

 Removal In Wastewater Treatment:
    Total removal:              27.00  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.67  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0263          0.603        1000       
   Water     17.2            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  3.43            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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