ChemSpider 2D Image | bitungolide E | C25H34O4

bitungolide E

  • Molecular FormulaC25H34O4
  • Average mass398.535 Da
  • Monoisotopic mass398.245697 Da
  • ChemSpider ID553076

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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Natural Product Updates

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

(5R,6R)-6-[(2R,4R,5S,7S,8E,10E)-5,7-Dihydroxy-4-methyl-11-phenyl-8,10-undecadien-2-yl]-5-ethyl-5,6-dihydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(5R,6R)-6-[(2R,4R,5S,7S,8E,10E)-5,7-Dihydroxy-4-methyl-11-phenyl-8,10-undecadien-2-yl]-5-ethyl-5,6-dihydro-2H-pyran-2-one [ACD/IUPAC Name]
(5R,6R)-6-[(2R,4R,5S,7S,8E,10E)-5,7-Dihydroxy-4-méthyl-11-phényl-8,10-undécadién-2-yl]-5-éthyl-5,6-dihydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
(5R,6R)-6-[(2R,4R,5S,7S,8E,10E)-5,7-Dihydroxy-4-methyl-11-phenylundeca-8,10-dien-2-yl]-5-ethyl-5,6-dihydro-2H-pyran-2-one
2H-Pyran-2-one, 6-[(1R,3R,4S,6S,7E,9E)-4,6-dihydroxy-1,3-dimethyl-10-phenyl-7,9-decadien-1-yl]-5-ethyl-5,6-dihydro-, (5R,6R)- [ACD/Index Name]
2H-pyran-2-one, 6-[(1R,3R,4S,6S,7E,9E)-4,6-dihydroxy-1,3-dimethyl-10-phenyl-7,9-decadienyl]-5-ethyl-5,6-dihydro-, (5R,6R)-
bitungolide E
rel-(5R,6R)-6-[(1R,3R,4S,6S,7E,9E)-4,6-dihydroxy-1,3-dimethyl-10-phenyldeca-7,9-dien-1-yl]-5-ethyl-5,6-dihydro-2H-pyran-2-one
()-bitungolide E
6-(4,6-Dihydroxy-1,3-dimethyl-10-phenyl-deca-7,9-dienyl)-5-ethyl-5,6-dihydro-pyran-2-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 607.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 203.2±25.0 °C
Index of Refraction: 1.558
Molar Refractivity: 118.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 863.27
ACD/KOC (pH 5.5): 4398.38
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 863.27
ACD/KOC (pH 7.4): 4398.38
Polar Surface Area: 67 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 367.6±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-014  (Modified Grain method)
    Subcooled liquid VP: 3.74E-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):  0.1228
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.512E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -8.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1775
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8006  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7655  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2424
   Biowin6 (MITI Non-Linear Model):   0.0446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1719
 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):  4.99E-010 Pa (3.74E-012 mm Hg)
  Log Koa (Koawin est  ): 13.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E+003 
       Octanol/air (Koa) model:  8.04 
   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 = 191.9953 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    64.317497 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.658 Min
   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    :  4648
      Log Koc:  3.667 

 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 = 2.623 (BCF = 419.4)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+007  hours   (4.509E+005 days)
    Half-Life from Model Lake : 1.181E+008  hours   (4.919E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0249          0.324        1000       
   Water     16.5            360          1000       
   Soil      57.1            720          1000       
   Sediment  26.4            3.24e+003    0          
     Persistence Time: 614 hr

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