ChemSpider 2D Image | Caesalmin C | C26H34O8

Caesalmin C

  • Molecular FormulaC26H34O8
  • Average mass474.543 Da
  • Monoisotopic mass474.225372 Da
  • ChemSpider ID8633020

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,4aR,5S,6R,6aR,11aS,11bS)-4a-Hydroxy-4,4,11b-trimethyl-7-methylen-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-1,5,6-triyl-triacetat [German] [ACD/IUPAC Name]
(1S,4aR,5S,6R,6aR,11aS,11bS)-4a-Hydroxy-4,4,11b-trimethyl-7-methylene-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-1,5,6-triyl triacetate [ACD/IUPAC Name]
Caesalmin C
Phenanthro[3,2-b]furan-1,4a,5,6(2H)-tetrol, 1,3,4,5,6,6a,7,11,11a,11b-decahydro-4,4,11b-trimethyl-7-methylene-, 1,5,6-triacetate, (1S,4aR,5S,6R,6aR,11aS,11bS)- [ACD/Index Name]
Triacétate de (1S,4aR,5S,6R,6aR,11aS,11bS)-4a-hydroxy-4,4,11b-triméthyl-7-méthylène-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodécahydrophénanthro[3,2-b]furane-1,5,6-triyle [French] [ACD/IUPAC Name]
(1S,4aR,5S,6R,6aR,11aS,11bS)-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-1,5,6-triyl triacetate
5α-hydroxy-1α,6α,7β-triacetoxyvouacapan-14(17)-ene
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463460/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 544.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 283.1±30.1 °C
Index of Refraction: 1.553
Molar Refractivity: 121.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1133.03
ACD/KOC (pH 5.5): 5343.48
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1133.02
ACD/KOC (pH 7.4): 5343.47
Polar Surface Area: 112 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 379.8±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-012  (Modified Grain method)
    Subcooled liquid VP: 4.13E-010 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):  1.285
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.430E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -12.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5470
   Biowin2 (Non-Linear Model)     :   0.9805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8599  (months      )
   Biowin4 (Primary Survey Model) :   3.3211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6117
   Biowin6 (MITI Non-Linear Model):   0.0742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6310
 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):  5.51E-008 Pa (4.13E-010 mm Hg)
  Log Koa (Koawin est  ): 16.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.5 
       Octanol/air (Koa) model:  9.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.9775 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  7.273E+004
      Log Koc:  4.862 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.041E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.728  days   
  Kb Half-Life at pH 7:       2.429  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.382 (BCF = 241.2)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.112E+011  hours   (8.799E+009 days)
    Half-Life from Model Lake : 2.304E+012  hours   (9.598E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       8.2e-005        0.986        1000       
   Water     8.5             1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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