ChemSpider 2D Image | excavatolide A | C24H31ClO8

excavatolide A

  • Molecular FormulaC24H31ClO8
  • Average mass482.951 Da
  • Monoisotopic mass482.170746 Da
  • ChemSpider ID10477127

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,2R,3S,7S,8R,9R,11S,13S,14R,17R)-13-Chlor-2-hydroxy-4,8,17-trimethyl-12-methylen-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-7,9-diyl-diacetat [German] [ACD/IUPAC Name]
(1R,2R,3S,7S,8R,9R,11S,13S,14R,17R)-13-Chloro-2-hydroxy-4,8,17-trimethyl-12-methylene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-ene-7,9-diyl diacetate [ACD/IUPAC Name]
5H-6,13a-Epoxybenzo[4,5]cyclodeca[1,2-b]furan-2(1H)-one, 8,9-bis(acetyloxy)-4-chloro-3a,4,6,7,8,8a,9,10,12a,13-decahydro-13-hydroxy-1,8a,12-trimethyl-5-methylene-, (1R,3aR,4S,6S,8R,8aR,9S,12aS,13R,13a R)- [ACD/Index Name]
Diacétate de (1R,2R,3S,7S,8R,9R,11S,13S,14R,17R)-13-chloro-2-hydroxy-4,8,17-triméthyl-12-méthylène-16-oxo-15,18-dioxatétracyclo[9.6.1.01,14.03,8]octadéc-4-ène-7,9-diyle [French] [ACD/IUPAC Name]
excavatolide 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: 617.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.0±6.0 kJ/mol
Flash Point: 327.4±31.5 °C
Index of Refraction: 1.559
Molar Refractivity: 117.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.44
ACD/KOC (pH 5.5): 1067.68
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.44
ACD/KOC (pH 7.4): 1067.68
Polar Surface Area: 108 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 364.5±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-014  (Modified Grain method)
    Subcooled liquid VP: 8.27E-012 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):  34.94
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -14.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3723
   Biowin2 (Non-Linear Model)     :   0.6853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1064  (months      )
   Biowin4 (Primary Survey Model) :   3.5500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7651
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0012
 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):  1.1E-009 Pa (8.27E-012 mm Hg)
  Log Koa (Koawin est  ): 16.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E+003 
       Octanol/air (Koa) model:  1.8E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.0916 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2419
      Log Koc:  3.384 

 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 = 1.041 (BCF = 10.98)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.123E+013  hours   (8.847E+011 days)
    Half-Life from Model Lake : 2.316E+014  hours   (9.651E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       6.1e-005        0.426        1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

Click to predict properties on the Chemicalize site


Advertisement