ChemSpider 2D Image | (1R,7S,11R,15S,17R)-11-Hydroxy-7-{(1S,2E)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-2-propen-1-yl}-15-methyl-13-methylene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one | C30H42O6

(1R,7S,11R,15S,17R)-11-Hydroxy-7-{(1S,2E)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-2-propen-1-yl}-15-methyl-13-methylene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

  • Molecular FormulaC30H42O6
  • Average mass498.651 Da
  • Monoisotopic mass498.298126 Da
  • ChemSpider ID9366295
  • 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

(1R,3E,7S,9E,11R,15S,17R)-11-hydroxy-7-{(1S,2E)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-en-1-yl}-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
(1R,7S,11R,15S,17R)-11-Hydroxy-7-{(1S,2E)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-2-propen-1-yl}-15-methyl-13-methylen-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-on [German] [ACD/IUPAC Name]
(1R,7S,11R,15S,17R)-11-Hydroxy-7-{(1S,2E)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-2-propen-1-yl}-15-methyl-13-methylene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one [ACD/IUPAC Name]
(1R,7S,11R,15S,17R)-11-Hydroxy-7-{(1S,2E)-1-hydroxy-3-[(2S)-4-méthyl-3,6-dihydro-2H-pyran-2-yl]-2-propén-1-yl}-15-méthyl-13-méthylène-6,21-dioxabicyclo[15.3.1]hénicosa-3,9,19-trién-5-one [French] [ACD/IUPAC Name]
6,21-Dioxabicyclo[15.3.1]heneicosa-3,9,19-trien-5-one, 7-[(1S,2E)-3-[(2S)-3,6-dihydro-4-methyl-2H-pyran-2-yl]-1-hydroxy-2-propen-1-yl]-11-hydroxy-15-methyl-13-methylene-, (1R,7S,11R,15S,17R)- [ACD/Index Name]
(E)-(1R,7S,11R,15S,17R)-11-Hydroxy-7-[(E)-(S)-1-hydroxy-3-((S)-4-methyl-3,6-dihydro-2H-pyran-2-yl)-allyl]-15-methyl-13-methylene-6,21-dioxa-bicyclo[15.3.1]henicosa-3,9,19-trien-5-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 685.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 115.0±6.0 kJ/mol
Flash Point: 219.5±25.0 °C
Index of Refraction: 1.561
Molar Refractivity: 142.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 634.67
ACD/KOC (pH 5.5): 3529.13
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 634.67
ACD/KOC (pH 7.4): 3529.11
Polar Surface Area: 85 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 438.2±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-018  (Modified Grain method)
    Subcooled liquid VP: 1.48E-015 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):  0.1041
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2528 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 :   9.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.462E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -10.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3071
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5400  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1483
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0982
 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):  1.97E-013 Pa (1.48E-015 mm Hg)
  Log Koa (Koawin est  ): 14.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+007 
       Octanol/air (Koa) model:  199 
   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 = 404.7164 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 412.3164 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   19.028 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   18.678 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    98.337494 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   105.337494 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    16.781 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    15.666 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  860.4
      Log Koc:  2.935 

 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 = 2.768 (BCF = 585.8)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.368E+009  hours   (5.698E+007 days)
    Half-Life from Model Lake : 1.492E+010  hours   (6.216E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.00778         0.194        1000       
   Water     15.2            900          1000       
   Soil      73.3            1.8e+003     1000       
   Sediment  11.4            8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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