ChemSpider 2D Image | caucanolide F | C21H26O6

caucanolide F

  • Molecular FormulaC21H26O6
  • Average mass374.427 Da
  • Monoisotopic mass374.172943 Da
  • ChemSpider ID9727298

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-(2-{(5R)-5-[(2S,3Z)-2-Methoxy-2-methyl-3-(4-methyl-5-oxo-2(5H)-furanyliden)propyl]-2-oxo-2,5-dihydro-3-furanyl}ethyl)-3-methyl-2-butenal [German] [ACD/IUPAC Name]
2-(2-{(5R)-5-[(2S,3Z)-2-Methoxy-2-methyl-3-(4-methyl-5-oxo-2(5H)-furanylidene)propyl]-2-oxo-2,5-dihydro-3-furanyl}ethyl)-3-methyl-2-butenal [ACD/IUPAC Name]
2-(2-{(5R)-5-[(2S,3Z)-2-Méthoxy-2-méthyl-3-(4-méthyl-5-oxo-2(5H)-furanylidène)propyl]-2-oxo-2,5-dihydro-3-furanyl}éthyl)-3-méthyl-2-buténal [French] [ACD/IUPAC Name]
3-Furanbutanal, 2,5-dihydro-5-[(2S,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxo-2(5H)-furanylidene)propyl]-α-(1-methylethylidene)-2-oxo-, (5R)- [ACD/Index Name]
caucanolide F
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516681/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 601.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 262.0±30.2 °C
Index of Refraction: 1.556
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 69.71
ACD/KOC (pH 5.5): 726.21
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 69.71
ACD/KOC (pH 7.4): 726.21
Polar Surface Area: 79 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 314.9±3.0 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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-011  (Modified Grain method)
    Subcooled liquid VP: 6.31E-009 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):  100.6
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.223E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -8.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6710
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7989  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9475
   Biowin6 (MITI Non-Linear Model):   0.7282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2099
 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):  8.41E-007 Pa (6.31E-009 mm Hg)
  Log Koa (Koawin est  ): 10.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57 
       Octanol/air (Koa) model:  0.00948 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.1686 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.689 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.348249 E-17 cm3/molecule-sec
      Half-Life =     0.056 Days (at 7E11 mol/cm3)
      Half-Life =      1.352 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  189.5
      Log Koc:  2.278 

 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 = 0.779 (BCF = 6.018)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.154E+007  hours   (8.974E+005 days)
    Half-Life from Model Lake :  2.35E+008  hours   (9.79E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.0279          0.683        1000       
   Water     29.7            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 925 hr

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