ChemSpider 2D Image | (1S,4R,5S,8R,9R,12S,13R,14R,16R,18S)-5,11-Dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-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~]henicosan-10-one | C26H32O9

(1S,4R,5S,8R,9R,12S,13R,14R,16R,18S)-5,11-Dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-8-(2-oxo-2H-pyran-5-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-10-one

  • Molecular FormulaC26H32O9
  • Average mass488.527 Da
  • Monoisotopic mass488.204620 Da
  • ChemSpider ID4590124
  • defined stereocentres - 10 of 11 defined stereocentres


More details:






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

(1S,4R,5S,8R,9R,12S,13R,14R,16R,18S)-5,11-Dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-8-(2-oxo-2H-pyran-5-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-10-on [German] [ACD/IUPAC Name]
(1S,4R,5S,8R,9R,12S,13R,14R,16R,18S)-5,11-Dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-8-(2-oxo-2H-pyran-5-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-10-one [ACD/IUPAC Name]
(1S,4R,5S,8R,9R,12S,13R,14R,16R,18S)-5,11-Dihydroxy-13-(hydroxyméthyl)-9,16-diméthyl-8-(2-oxo-2H-pyran-5-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]hénicosan-10-one [French] [ACD/IUPAC Name]
105608-31-9 [RN]
Bryotoxin B
Bufa-20,22-dienolide, 1,3,5-(ethylidynetris(oxy))-11,14,19-trihydroxy-12-oxo-, (1β(R),3β,5β,11α)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 701.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.4±6.0 kJ/mol
Flash Point: 238.8±26.4 °C
Index of Refraction: 1.656
Molar Refractivity: 119.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.38
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.18
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.18
Polar Surface Area: 132 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 72.6±5.0 dyne/cm
Molar Volume: 325.0±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-019  (Modified Grain method)
    Subcooled liquid VP: 2.42E-016 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):  24.63
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.422E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -13.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9483
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4706  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8121  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6468
   Biowin6 (MITI Non-Linear Model):   0.0317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3984
 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):  3.23E-014 Pa (2.42E-016 mm Hg)
  Log Koa (Koawin est  ): 15.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+007 
       Octanol/air (Koa) model:  1.35E+003 
   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 = 157.1401 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.817 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 = 0.686 (BCF = 4.849)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.622E+012  hours   (1.926E+011 days)
    Half-Life from Model Lake : 5.042E+013  hours   (2.101E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.0368          1.24         1000       
   Water     34.4            4.32e+003    1000       
   Soil      65.5            8.64e+003    1000       
   Sediment  0.112           3.89e+004    0          
     Persistence Time: 1.52e+003 hr




                    

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