ChemSpider 2D Image | Ratjadone | C28H40O5

Ratjadone

  • Molecular FormulaC28H40O5
  • Average mass456.614 Da
  • Monoisotopic mass456.287567 Da
  • ChemSpider ID4948244

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(+)-ratjadone
(1S,5S)-1,5-Anhydro-2,4-dideoxy-5-{(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]-2,4,8,10-undecatetraen-1-yl}-2-methyl-1-[(1E)-1-propen-1-yl]-D-threo-pentito l [ACD/IUPAC Name]
(1S,5S)-1,5-Anhydro-2,4-dideoxy-5-{(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraen-1-yl}-2-methyl-1-[(1E)-prop-1-en-1-yl]-D-threo-pentitol
(1S,5S)-1,5-Anhydro-2,4-didesoxy-5-{(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]-2,4,8,10-undecatetraen-1-yl}-2-methyl-1-[(1E)-1-propen-1-yl]-D-threo-pentit ol [German] [ACD/IUPAC Name]
(1S,5S)-1,5-Anhydro-2,4-didésoxy-5-{(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-triméthyl-11-[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]-2,4,8,10-undécatétraén-1-yl}-2-méthyl-1-[(1E)-1-propén-1-yl]-D-thréo-pentit ol [French] [ACD/IUPAC Name]
2H-Pyran-2-one, 5,6-dihydro-6-((1E,3Z,5R,7E,9E,11R)-11-hydroxy-3,5,7-trimethyl-11-((2S,4R,5S,6S)-tetrahydro-4-hydroxy-5-methyl-6-((1E)-1-propenyl)-2H-pyran-2-yl)-1,3,7,9-undecatetraenyl)-, (6R)-
D-threo-Pentitol, 1,5-anhydro-2,4-dideoxy-5-C-[(1R,2E,4E,7R,8Z,10E)-11-[(2R)-3,6-dihydro-6-oxo-2H-pyran-2-yl]-1-hydroxy-5,7,9-trimethyl-2,4,8,10-undecatetraen-1-yl]-2-methyl-1-C-[(1E)-1-propen-1-yl]-, (1S,5S)-
D-threo-Pentitol, 1,5-anhydro-2,4-dideoxy-5-C-[(1R,2E,4E,7R,8Z,10E)-11-[(2R)-3,6-dihydro-6-oxo-2H-pyran-2-yl]-1-hydroxy-5,7,9-trimethyl-2,4,8,10-undecatetraen-1-yl]-2-methyl-1-C-[(1E)-1-propen-1-yl]-, (1S,5S)- [ACD/Index Name]
Ratjadone
(2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-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: 640.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.4±6.0 kJ/mol
Flash Point: 206.8±25.0 °C
Index of Refraction: 1.588
Molar Refractivity: 137.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1731.87
ACD/KOC (pH 5.5): 7239.81
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1731.87
ACD/KOC (pH 7.4): 7239.80
Polar Surface Area: 76 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 407.5±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-016  (Modified Grain method)
    Subcooled liquid VP: 7.82E-014 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):  0.01247
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2069 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 :   1.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.788E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -9.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6744
   Biowin2 (Non-Linear Model)     :   0.3567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1348
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4654
 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):  1.04E-011 Pa (7.82E-014 mm Hg)
  Log Koa (Koawin est  ): 15.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+005 
       Octanol/air (Koa) model:  346 
   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 = 512.6362 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 520.2361 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   15.023 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   14.803 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   214.137497 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   221.137497 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     7.706 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     7.462 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2257
      Log Koc:  3.354 

 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 = 3.840 (BCF = 6919)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.066E+007  hours   (3.778E+006 days)
    Half-Life from Model Lake :  9.89E+008  hours   (4.121E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.00209         0.102        1000       
   Water     4.58            900          1000       
   Soil      37.1            1.8e+003     1000       
   Sediment  58.3            8.1e+003     0          
     Persistence Time: 2.34e+003 hr

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