ChemSpider 2D Image | (1S,3R,7S,9S,13S)-9-Isopropenyl-7-methoxy-1-methyl-4,16-dioxatricyclo[11.2.1.1~3,6~]heptadec-6(17)-ene-5,11,14-trione | C20H26O6

(1S,3R,7S,9S,13S)-9-Isopropenyl-7-methoxy-1-methyl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione

  • Molecular FormulaC20H26O6
  • Average mass362.417 Da
  • Monoisotopic mass362.172943 Da
  • ChemSpider ID10235827
  • defined stereocentres - 5 of 5 defined stereocentres


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(1S,3R,7S,9S,13S)-9-Isopropenyl-7-methoxy-1-methyl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-en-5,11,14-trion [German] [ACD/IUPAC Name]
(1S,3R,7S,9S,13S)-9-Isopropenyl-7-methoxy-1-methyl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione [ACD/IUPAC Name]
(1S,3R,7S,9S,13S)-9-Isopropényl-7-méthoxy-1-méthyl-4,16-dioxatricyclo[11.2.1.13,6]heptadéc-6(17)-ène-5,11,14-trione [French] [ACD/IUPAC Name]
4,16-Dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione, 7-methoxy-1-methyl-9-(1-methylethenyl)-, (1S,3R,7S,9S,13S)- [ACD/Index Name]
(1S,3R,7S,9S,13S)-7-methoxy-1-methyl-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione
Scabrolide C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 570.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 249.9±30.2 °C
Index of Refraction: 1.531
Molar Refractivity: 93.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.47
ACD/KOC (pH 5.5): 84.77
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.47
ACD/KOC (pH 7.4): 84.77
Polar Surface Area: 79 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 301.4±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-010  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  3197
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14608 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.846E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -11.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1158
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4519
   Biowin6 (MITI Non-Linear Model):   0.0557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5261
 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):  5.29E-006 Pa (3.97E-008 mm Hg)
  Log Koa (Koawin est  ): 11.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.567 
       Octanol/air (Koa) model:  0.147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.3119 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.537E+010  hours   (6.406E+008 days)
    Half-Life from Model Lake : 1.677E+011  hours   (6.988E+009 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       3.09e-005       1.15         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr




                    

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