ChemSpider 2D Image | Xanthanthusin I | C24H28O8

Xanthanthusin I

  • Molecular FormulaC24H28O8
  • Average mass444.474 Da
  • Monoisotopic mass444.178406 Da
  • ChemSpider ID552419

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2α,12α,13α,15S)-6-Hydroxy-7,11,14-trioxo-15,17-cyclopimara-5,8-dien-2,12-diyl-diacetat [German] [ACD/IUPAC Name]
(2α,12α,13α,15S)-6-Hydroxy-7,11,14-trioxo-15,17-cyclopimara-5,8-diene-2,12-diyl diacetate [ACD/IUPAC Name]
(2α,12α,13β)-6-hydroxy-7,11,14-trioxo-13,17-cycloabieta-5,8-diene-2,12-diyl diacetate
Diacétate de (2α,12α,13α,15S)-6-hydroxy-7,11,14-trioxo-15,17-cyclopimara-5,8-diène-2,12-diyle [French] [ACD/IUPAC Name]
Spiro[cyclopropane-1,2'(1'H)-phenanthrene]-1',4',10'(3'H,6'H)-trione, 3',6'-bis(acetyloxy)-4'b,5',7',8'-tetrahydro-9'-hydroxy-2,4'b,8',8'-tetramethyl-, (1S,2S,3'R,4b'S,6'S)- [ACD/Index Name]
Xanthanthusin I
(13S,15S)-2α,12α-diacetoxy-6-hydroxy-13,16-cycloabieta-5,8-dien-7,11,14-trione
spiro[cyclopropane-1,2'(1'H)-phenanthrene]-1',4',10'(3'H,6'H)-trione, 3',6'-bis(acetyloxy)-4'b,5',7',8'-tetrahydro-9'-hydroxy-2,4'b,8',8'-tetramethyl-, (1S,3'R,4b'S,6'S)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.3±6.0 kJ/mol
Flash Point: 205.0±25.0 °C
Index of Refraction: 1.578
Molar Refractivity: 109.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.14
ACD/KOC (pH 5.5): 891.51
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 57.62
ACD/KOC (pH 7.4): 551.52
Polar Surface Area: 124 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 330.0±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-014  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  0.6416
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024462 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.069E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -14.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5117
   Biowin2 (Non-Linear Model)     :   0.3648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9535  (months      )
   Biowin4 (Primary Survey Model) :   3.2668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8935
   Biowin6 (MITI Non-Linear Model):   0.4318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5849
 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):  5.92E-010 Pa (4.44E-012 mm Hg)
  Log Koa (Koawin est  ): 18.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E+003 
       Octanol/air (Koa) model:  3.33E+005 
   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 =  87.4555 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.468 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 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    :  62.58
      Log Koc:  1.796 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.620E-002  L/mol-sec
  Kb Half-Life at pH 8:     306.129  days   
  Kb Half-Life at pH 7:       8.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.366 (BCF = 232.4)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.177E+012  hours   (2.99E+011 days)
    Half-Life from Model Lake : 7.829E+013  hours   (3.262E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.000253        2.83         1000       
   Water     8.53            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.44            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

Click to predict properties on the Chemicalize site


Advertisement