ChemSpider 2D Image | (1R,2S,4S,7S,8S,9S,10R,11S,12S,13R,17S,18R)-8,10-Dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.0~2,13~.0~4,12~.0~7,11~.0~14,19~]docosa-5,14(19)-dien-15-one | C24H32O5

(1R,2S,4S,7S,8S,9S,10R,11S,12S,13R,17S,18R)-8,10-Dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-one

  • Molecular FormulaC24H32O5
  • Average mass400.508 Da
  • Monoisotopic mass400.224976 Da
  • ChemSpider ID8561717
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






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

(1R,2S,4S,7S,8S,9S,10R,11S,12S,13R,17S,18R)-8,10-Dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-on [German] [ACD/IUPAC Name]
(1R,2S,4S,7S,8S,9S,10R,11S,12S,13R,17S,18R)-8,10-Dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-one [ACD/IUPAC Name]
(1R,2S,4S,7S,8S,9S,10R,11S,12S,13R,17S,18R)-8,10-Dihydroxy-1,5,9,18-tétraméthyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dién-15-one [French] [ACD/IUPAC Name]
3,6-Ethano-1H,3H-as-indaceno[1,2-d]pyrano[4,3-b]pyran-1-one, 4,6,6a,7,7a,9a,10,11,12,12a,12b,12c-dodecahydro-10,12-dihydroxy-4,6,8,11-tetramethyl-, (3S,4R,6R,6aS,7aS,9aS,10S,11S,12R,12aS,12bS,12cR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 585.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.3±6.0 kJ/mol
Flash Point: 201.5±23.6 °C
Index of Refraction: 1.611
Molar Refractivity: 106.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.49
ACD/KOC (pH 5.5): 526.54
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.49
ACD/KOC (pH 7.4): 526.54
Polar Surface Area: 76 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 306.6±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-014  (Modified Grain method)
    Subcooled liquid VP: 5.04E-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):  4.538
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.832E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -8.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5172
   Biowin2 (Non-Linear Model)     :   0.1800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4596
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3641
 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):  6.72E-010 Pa (5.04E-012 mm Hg)
  Log Koa (Koawin est  ): 12.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E+003 
       Octanol/air (Koa) model:  0.461 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.4550 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    79.968750 E-17 cm3/molecule-sec
      Half-Life =     0.014 Days (at 7E11 mol/cm3)
      Half-Life =     20.636 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    :  204.1
      Log Koc:  2.310 

 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 = 1.848 (BCF = 70.47)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.405E+007  hours   (1.835E+006 days)
    Half-Life from Model Lake : 4.805E+008  hours   (2.002E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.0124          0.276        1000       
   Water     18.5            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.855           8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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