ChemSpider 2D Image | (1S,3R,5S,6R,8R,11R,12S,13S)-3-(3-Furyl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.1~8,11~.0~1,5~.0~6,12~]heptadecane-10,15-dione | C19H20O6

(1S,3R,5S,6R,8R,11R,12S,13S)-3-(3-Furyl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione

  • Molecular FormulaC19H20O6
  • Average mass344.358 Da
  • Monoisotopic mass344.125977 Da
  • ChemSpider ID8150354
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1S,3R,5S,6R,8R,11R,12S,13S)-3-(3-Furyl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecan-10,15-dion [German] [ACD/IUPAC Name]
(1S,3R,5S,6R,8R,11R,12S,13S)-3-(3-Furyl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione [ACD/IUPAC Name]
(1S,3R,5S,6R,8R,11R,12S,13S)-3-(3-Furyl)-5-méthyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadécane-10,15-dione [French] [ACD/IUPAC Name]
4H-3a,6:7,10-Dimethanofuro[2,3-c]oxepino[4,5-e]oxepin-4,8(6H)-dione, 2-(3-furanyl)octahydro-11b-methyl-, (2R,3aS,6S,6aS,7R,10R,11aR,11bS)- [ACD/Index Name]
(1S,3R,5S,6R,8R,11R,12S,13S)-3-(Furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione
(2R,3aS,6S,6aS,7R,10R,11aR,11bS)-2-(furan-3-yl)-11b-methyloctahydro-4H-3a,6:7,10-dimethanofuro[2,3-c]oxepino[4,5-e]oxepine-4,8(6H)-dione
[20086-06-0]
20086-06-0 [RN]
4H-3a,6:7,10-Dimethanofuro[2,3-c]oxepino[4,5- e]oxepin-4,8(6H)-dione,2-(3-furanyl)- octahydro-11b-methyl-,(2R,3aS,6S,6aS,7R,- 10R,11aR,11bS)-
BS-15889
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 574.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.4±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 83.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.41
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.14
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.14
Polar Surface Area: 75 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 240.7±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-009  (Modified Grain method)
    Subcooled liquid VP: 7.53E-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):  3873
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -8.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2167
   Biowin2 (Non-Linear Model)     :   0.3548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2857  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6683
   Biowin6 (MITI Non-Linear Model):   0.2908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3615
 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):  1E-005 Pa (7.53E-008 mm Hg)
  Log Koa (Koawin est  ): 8.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.299 
       Octanol/air (Koa) model:  0.000153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.0121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.1764 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1351
      Log Koc:  3.131 

 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: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.451E+007  hours   (6.044E+005 days)
    Half-Life from Model Lake : 1.582E+008  hours   (6.594E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0153          2.05         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0897          8.1e+003     0          
     Persistence Time: 932 hr




                    

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