ChemSpider 2D Image | tithofolinolide | C21H30O8

tithofolinolide

  • Molecular FormulaC21H30O8
  • Average mass410.458 Da
  • Monoisotopic mass410.194061 Da
  • ChemSpider ID9113718

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3aR,4R,5aR,6R,8S,9S,9aS,9bS)-8-Acetoxy-6,9-dihydroxy-5a,9-dimethyl-3-methylen-2-oxododecahydronaphtho[1,2-b]furan-4-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
(3aR,4R,5aR,6R,8S,9S,9aS,9bS)-8-Acetoxy-6,9-dihydroxy-5a,9-dimethyl-3-methylene-2-oxododecahydronaphtho[1,2-b]furan-4-yl 2-methylpropanoate [ACD/IUPAC Name]
2-Méthylpropanoate de (3aR,4R,5aR,6R,8S,9S,9aS,9bS)-8-acétoxy-6,9-dihydroxy-5a,9-diméthyl-3-méthylène-2-oxododécahydronaphto[1,2-b]furan-4-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (3aR,4R,5aR,6R,8S,9S,9aS,9bS)-8-(acetyloxy)dodecahydro-6,9-dihydroxy-5a,9-dimethyl-3-methylene-2-oxonaphtho[1,2-b]furan-4-yl ester [ACD/Index Name]
tithofolinolide
(1R,3S,4S)-3-acetoxy-1,4-dihydroxy-8-isobutyloxyeudesm-11(13)-en-6,12-olide
(3aR,4R,5aR,6R,8S,9S,9aS,9bS)-8-(acetyloxy)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxododecahydronaphtho[1,2-b]furan-4-yl 2-methylpropanoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 540.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.1±6.0 kJ/mol
Flash Point: 183.0±23.6 °C
Index of Refraction: 1.543
Molar Refractivity: 101.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.95
ACD/KOC (pH 5.5): 139.36
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.95
ACD/KOC (pH 7.4): 139.36
Polar Surface Area: 119 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 321.2±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-012  (Modified Grain method)
    Subcooled liquid VP: 8.21E-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):  862.3
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  670.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.641E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -12.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8655
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7650  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8965
   Biowin6 (MITI Non-Linear Model):   0.3935
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1019
 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):  1.09E-008 Pa (8.21E-011 mm Hg)
  Log Koa (Koawin est  ): 13.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  274 
       Octanol/air (Koa) model:  7.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.2720 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.880 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.5
      Log Koc:  2.039 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.206E+011  hours   (1.753E+010 days)
    Half-Life from Model Lake : 4.589E+012  hours   (1.912E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000542        3.25         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

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