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ChemSpider 2D Image | cacospongionolide | C25H36O4

cacospongionolide

  • Molecular FormulaC25H36O4
  • Average mass400.551 Da
  • Monoisotopic mass400.261353 Da
  • ChemSpider ID10477163

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5R)-5-Hydroxy-4-[(2R)-5-{2-[(1aS,4aR,5S,6S,8aS)-1a,5,6-triméthyldécahydrocyclopropa[d]naphtalén-5-yl]éthyl}-3,6-dihydro-2H-pyran-2-yl]-2(5H)-furanone [French] [ACD/IUPAC Name]
(5R)-5-Hydroxy-4-[(2R)-5-{2-[(1aS,4aR,5S,6S,8aS)-1a,5,6-trimethyldecahydrocyclopropa[d]naphthalen-5-yl]ethyl}-3,6-dihydro-2H-pyran-2-yl]-2(5H)-furanone [ACD/IUPAC Name]
(5R)-5-Hydroxy-4-[(2R)-5-{2-[(1aS,4aR,5S,6S,8aS)-1a,5,6-trimethyldecahydrocyclopropa[d]naphthalin-5-yl]ethyl}-3,6-dihydro-2H-pyran-2-yl]-2(5H)-furanon [German] [ACD/IUPAC Name]
2(5H)-Furanone, 4-[(2R)-5-[2-[(1aS,4aR,5S,6S,8aS)-decahydro-1a,5,6-trimethylcyclopropa[d]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-hydroxy-, (5R)- [ACD/Index Name]
cacospongionolide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL480681/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 573.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.7±6.0 kJ/mol
Flash Point: 192.9±23.6 °C
Index of Refraction: 1.571
Molar Refractivity: 112.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5376.88
ACD/KOC (pH 5.5): 16289.18
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5353.40
ACD/KOC (pH 7.4): 16218.03
Polar Surface Area: 56 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 341.0±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.89E-013  (Modified Grain method)
    Subcooled liquid VP: 9.87E-011 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):  0.03318
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20625 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.412E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -7.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0094
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9691  (months      )
   Biowin4 (Primary Survey Model) :   3.1582  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5497
   Biowin6 (MITI Non-Linear Model):   0.1044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2553
 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):  1.32E-008 Pa (9.87E-011 mm Hg)
  Log Koa (Koawin est  ): 14.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  228 
       Octanol/air (Koa) model:  56 
   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 = 156.8609 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 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    :  7150
      Log Koc:  3.854 

 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 = 4.233 (BCF = 1.712e+004)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.246E+006  hours   (1.769E+005 days)
    Half-Life from Model Lake : 4.632E+007  hours   (1.93E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.00452         0.409        1000       
   Water     2.08            1.44e+003    1000       
   Soil      33              2.88e+003    1000       
   Sediment  64.9            1.3e+004     0          
     Persistence Time: 4.26e+003 hr

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