ChemSpider 2D Image | (5beta,7beta,9beta,10alpha,11beta,13alpha,14R,16beta)-14-Hydroxy-7-methoxy-15,18-dioxo-18,20-epoxykauran-11-yl acetate | C23H32O7

(5β,7β,9β,10α,11β,13α,14R,16β)-14-Hydroxy-7-methoxy-15,18-dioxo-18,20-epoxykauran-11-yl acetate

  • Molecular FormulaC23H32O7
  • Average mass420.496 Da
  • Monoisotopic mass420.214813 Da
  • ChemSpider ID2032936

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(5β,7β,9β,10α,11β,13α,14R,16β)-14-Hydroxy-7-methoxy-15,18-dioxo-18,20-epoxykauran-11-yl acetate [ACD/IUPAC Name]
(5β,7β,9β,10α,11β,13α,14R,16β)-14-Hydroxy-7-methoxy-15,18-dioxo-18,20-epoxykauran-11-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (5β,7β,9β,10α,11β,13α,14R,16β)-14-hydroxy-7-méthoxy-15,18-dioxo-18,20-époxykauran-11-yle [French] [ACD/IUPAC Name]
MFCD30176701

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 590.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.8 mmHg at 25°C
    Enthalpy of Vaporization: 101.1±6.0 kJ/mol
    Flash Point: 201.9±23.6 °C
    Index of Refraction: 1.564
    Molar Refractivity: 105.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.53
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 5.69
    ACD/KOC (pH 5.5): 120.78
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 5.69
    ACD/KOC (pH 7.4): 120.78
    Polar Surface Area: 99 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 52.6±5.0 dyne/cm
    Molar Volume: 323.9±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-013  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  707.4
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  179.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.455E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -14.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1621
   Biowin2 (Non-Linear Model)     :   0.0608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0428  (months      )
   Biowin4 (Primary Survey Model) :   3.3361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8389
   Biowin6 (MITI Non-Linear Model):   0.2309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1015
 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):  3.51E-009 Pa (2.63E-011 mm Hg)
  Log Koa (Koawin est  ): 15.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  856 
       Octanol/air (Koa) model:  664 
   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 = 116.4503 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 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    :  31.12
      Log Koc:  1.493 

 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 = 0.219 (BCF = 1.654)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.576E+012  hours   (3.573E+011 days)
    Half-Life from Model Lake : 9.355E+013  hours   (3.898E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       7.13e-005       2.2          1000       
   Water     40.6            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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