ChemSpider 2D Image | klyxumine A | C24H40O8

klyxumine A

  • Molecular FormulaC24H40O8
  • Average mass456.570 Da
  • Monoisotopic mass456.272308 Da
  • ChemSpider ID9628721

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1S,2S,3R,6R,7R,8R,9R,12S,13S,14S)-9,13,14-Trihydroxy-6-isopropyl-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadecan-3,12-diyl-diacetat [German] [ACD/IUPAC Name]
(1S,2S,3R,6R,7R,8R,9R,12S,13S,14S)-9,13,14-Trihydroxy-6-isopropyl-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadecane-3,12-diyl diacetate [ACD/IUPAC Name]
5,12-Epoxybenzocyclodecene-1,6,9,10,11-pentol, tetradecahydro-1,6,10-trimethyl-4-(1-methylethyl)-, 1,9-diacetate, (1R,4R,4aR,5R,6R,9S,10S,11S,12S,12aS)- [ACD/Index Name]
Diacétate de (1S,2S,3R,6R,7R,8R,9R,12S,13S,14S)-9,13,14-trihydroxy-6-isopropyl-3,9,13-triméthyl-15-oxatricyclo[6.6.1.02,7]pentadécane-3,12-diyle [French] [ACD/IUPAC Name]
klyxumine A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 541.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.2±6.0 kJ/mol
Flash Point: 173.0±23.6 °C
Index of Refraction: 1.535
Molar Refractivity: 117.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.34
ACD/KOC (pH 5.5): 700.85
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.34
ACD/KOC (pH 7.4): 700.84
Polar Surface Area: 123 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 375.9±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-013  (Modified Grain method)
    Subcooled liquid VP: 1.56E-011 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):  46.43
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4037.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-016  atm-m3/mole
   Group Method:   1.41E-024  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.445E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -13.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1381
   Biowin2 (Non-Linear Model)     :   0.0575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9855  (months      )
   Biowin4 (Primary Survey Model) :   3.3063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5250
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8741
 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):  2.08E-009 Pa (1.56E-011 mm Hg)
  Log Koa (Koawin est  ): 15.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+003 
       Octanol/air (Koa) model:  745 
   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 = 114.3643 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  29.75
      Log Koc:  1.473 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.294E-002  L/mol-sec
  Kb Half-Life at pH 8:     243.515  days   
  Kb Half-Life at pH 7:       6.667  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.621 (BCF = 4.175)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.958E+012  hours   (1.232E+011 days)
    Half-Life from Model Lake : 3.226E+013  hours   (1.344E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.00027         2.24         1000       
   Water     29.6            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.64e+003 hr

Click to predict properties on the Chemicalize site


Advertisement