ChemSpider 2D Image | (1S,3R,7R,9R,10S,11R)-9-Methyl-4-methylene-6,12-dioxatetracyclo[9.2.2.0~1,10~.0~3,7~]pentadecane-5,14-dione | C15H18O4

(1S,3R,7R,9R,10S,11R)-9-Methyl-4-methylene-6,12-dioxatetracyclo[9.2.2.01,10.03,7]pentadecane-5,14-dione

  • Molecular FormulaC15H18O4
  • Average mass262.301 Da
  • Monoisotopic mass262.120514 Da
  • ChemSpider ID19989538

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3R,7R,9R,10S,11R)-9-Methyl-4-methylen-6,12-dioxatetracyclo[9.2.2.01,10.03,7]pentadecan-5,14-dion [German] [ACD/IUPAC Name]
(1S,3R,7R,9R,10S,11R)-9-Methyl-4-methylene-6,12-dioxatetracyclo[9.2.2.01,10.03,7]pentadecane-5,14-dione [ACD/IUPAC Name]
(1S,3R,7R,9R,10S,11R)-9-Méthyl-4-méthylène-6,12-dioxatétracyclo[9.2.2.01,10.03,7]pentadécane-5,14-dione [French] [ACD/IUPAC Name]
5H-4a,7-Ethano-4H-cyclohepta(1,2-b:4,5-c')difuran-2,11(3H)-dione, hexahydro-8-methyl-3-methylene-, (3aR,4aS,7R,7aS,8R,9aR)-
5H-4a,7-Ethano-4H-cyclohepta[1,2-b:4,5-c']difuran-2,11(3H)-dione, hexahydro-8-methyl-3-methylene-, (3aR,4aS,7R,7aS,8R,9aR)- [ACD/Index Name]
Microhelenin A

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

Density: 1.3±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: 209.7±28.8 °C
Index of Refraction: 1.559
Molar Refractivity: 66.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.93
ACD/KOC (pH 5.5): 55.78
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.93
ACD/KOC (pH 7.4): 55.78
Polar Surface Area: 53 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 205.9±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-006  (Modified Grain method)
    Subcooled liquid VP: 1.61E-005 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):  1.285e+004
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  736.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.008E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -8.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2724
   Biowin2 (Non-Linear Model)     :   0.0960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5164  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6163
   Biowin6 (MITI Non-Linear Model):   0.2497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4849
 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):  0.00215 Pa (1.61E-005 mm Hg)
  Log Koa (Koawin est  ): 9.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.000258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0481 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.0202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5824 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.721 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): 0.0743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40
      Log Koc:  1.602 

 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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.401E+007  hours   (1E+006 days)
    Half-Life from Model Lake : 2.619E+008  hours   (1.091E+007 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       0.000576        3.01         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

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