ChemSpider 2D Image | (4R,5S,8R,9R,11S,12S,13R,18S)-5,11-Dihydroxy-9,16-dimethyl-10-oxo-8-(2-oxo-2H-pyran-5-yl)-15,17,20-trioxahexacyclo[14.3.1.1~14,18~.0~1,13~.0~4,12~.0~5,9~]henicosane-13-carbaldehyde | C26H30O9

(4R,5S,8R,9R,11S,12S,13R,18S)-5,11-Dihydroxy-9,16-dimethyl-10-oxo-8-(2-oxo-2H-pyran-5-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde

  • Molecular FormulaC26H30O9
  • Average mass486.511 Da
  • Monoisotopic mass486.188995 Da
  • ChemSpider ID112839
  • defined stereocentres - 8 of 11 defined stereocentres


More details:






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

(4R,5S,8R,9R,11S,12S,13R,18S)-5,11-Dihydroxy-9,16-dimethyl-10-oxo-8-(2-oxo-2H-pyran-5-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-carbaldehyd [German] [ACD/IUPAC Name]
(4R,5S,8R,9R,11S,12S,13R,18S)-5,11-Dihydroxy-9,16-dimethyl-10-oxo-8-(2-oxo-2H-pyran-5-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde [ACD/IUPAC Name]
(4R,5S,8R,9R,11S,12S,13R,18S)-5,11-Dihydroxy-9,16-diméthyl-10-oxo-8-(2-oxo-2H-pyran-5-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]hénicosane-13-carbaldéhyde [French] [ACD/IUPAC Name]
98205-50-6 [RN]
Bufa-20,22-dienolide, 1,3,5-(ethylidynetris(oxy))-11,14-dihydroxy-12,19-dioxo-, (1β(R),3β,5β,11α)-
Daigremontianin [Wiki]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 695.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 116.4±6.0 kJ/mol
Flash Point: 237.2±25.0 °C
Index of Refraction: 1.649
Molar Refractivity: 118.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.25
ACD/KOC (pH 5.5): 114.07
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.25
ACD/KOC (pH 7.4): 114.07
Polar Surface Area: 129 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 70.4±5.0 dyne/cm
Molar Volume: 324.7±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-018  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  26.63
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -15.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8214
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3374  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8822  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8537
   Biowin6 (MITI Non-Linear Model):   0.1139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4346
 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):  4.39E-013 Pa (3.29E-015 mm Hg)
  Log Koa (Koawin est  ): 17.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E+006 
       Octanol/air (Koa) model:  6.65E+004 
   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 = 237.4508 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 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    :  10
      Log Koc:  1.000 

 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 = 0.667 (BCF = 4.642)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.427E+014  hours   (1.011E+013 days)
    Half-Life from Model Lake : 2.648E+015  hours   (1.103E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.00986         0.896        1000       
   Water     31.8            4.32e+003    1000       
   Soil      68              8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.99e+003 hr




                    

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