ChemSpider 2D Image | (3aR)-6a-[(4R)-4-Decanyl]-3-methylenedihydrofuro[3,4-b]furan-2,6(3H,4H)-dione | C17H26O4

(3aR)-6a-[(4R)-4-Decanyl]-3-methylenedihydrofuro[3,4-b]furan-2,6(3H,4H)-dione

  • Molecular FormulaC17H26O4
  • Average mass294.386 Da
  • Monoisotopic mass294.183105 Da
  • ChemSpider ID167209

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(3aR)-6a-[(4R)-4-Decanyl]-3-methylendihydrofuro[3,4-b]furan-2,6(3H,4H)-dion [German] [ACD/IUPAC Name]
(3aR)-6a-[(4R)-4-Decanyl]-3-methylenedihydrofuro[3,4-b]furan-2,6(3H,4H)-dione [ACD/IUPAC Name]
(3aR)-6a-[(4R)-4-Décanyl]-3-méthylènedihydrofuro[3,4-b]furane-2,6(3H,4H)-dione [French] [ACD/IUPAC Name]
Furo[3,4-b]furan-2,6(3H,4H)-dione, dihydro-3-methylene-6a-[(1R)-1-propylheptyl]-, (3aR)- [ACD/Index Name]
(3Ar)-6a-[(4R)-decan-4-yl]-3-methylidene-3a,4-dihydrofuro[3,4-b]furan-2,6-dione
(3AR)-6A-[(4R)-DECAN-4-YL]-3-METHYLIDENE-DIHYDROFURO[2,3-C]FURAN-2,6-DIONE
154674-22-3 [RN]
Discosiolide
Furo(3,4-b)furan-2,6(3H,4H)-dione, 4-decyldihydro-3-methylene-, (3aR-(3aα,4α,6aα))-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 465.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 234.9±27.1 °C
Index of Refraction: 1.495
Molar Refractivity: 79.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 648.40
ACD/KOC (pH 5.5): 3583.59
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 648.40
ACD/KOC (pH 7.4): 3583.59
Polar Surface Area: 53 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 38.0±5.0 dyne/cm
Molar Volume: 274.2±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-007  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  55.24
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.152E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -3.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8803
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9152  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9965  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9320
   Biowin6 (MITI Non-Linear Model):   0.9189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1572
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000236 Pa (1.77E-006 mm Hg)
  Log Koa (Koawin est  ): 6.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  4.59E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.315 
       Mackay model           :  0.504 
       Octanol/air (Koa) model:  3.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6761 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.811 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.409 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2302
      Log Koc:  3.362 

 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 = 1.445 (BCF = 27.89)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      126.2  hours   (5.26 days)
    Half-Life from Model Lake :       1521  hours   (63.37 days)

 Removal In Wastewater Treatment:
    Total removal:               4.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.13  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.522           5.79         1000       
   Water     24.7            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.281           3.24e+003    0          
     Persistence Time: 473 hr

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