ChemSpider 2D Image | (3alpha,5beta,6beta,8alpha,9beta,10alpha,13alpha,15beta)-6-Hydroxy-1,7-dioxo-3,20-epoxykaur-16-en-15-yl acetate | C22H28O6

(3α,5β,6β,8α,9β,10α,13α,15β)-6-Hydroxy-1,7-dioxo-3,20-epoxykaur-16-en-15-yl acetate

  • Molecular FormulaC22H28O6
  • Average mass388.454 Da
  • Monoisotopic mass388.188599 Da
  • ChemSpider ID16738127

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3α,5β,6β,8α,9β,10α,13α,15β)-6-Hydroxy-1,7-dioxo-3,20-epoxykaur-16-en-15-yl acetate [ACD/IUPAC Name]
(3α,5β,6β,8α,9β,10α,13α,15β)-6-Hydroxy-1,7-dioxo-3,20-epoxykaur-16-en-15-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3α,5β,6β,8α,9β,10α,13α,15β)-6-hydroxy-1,7-dioxo-3,20-époxykaur-16-én-15-yle [French] [ACD/IUPAC Name]
[96850-30-5] [RN]
96850-30-5 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465509/
maoecrystal A
MaoecrystalA
MFCD02259438

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 550.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.4 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±6.0 kJ/mol
    Flash Point: 191.1±23.6 °C
    Index of Refraction: 1.579
    Molar Refractivity: 98.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.32
    ACD/KOC (pH 5.5): 566.90
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 49.32
    ACD/KOC (pH 7.4): 566.89
    Polar Surface Area: 90 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 53.0±5.0 dyne/cm
    Molar Volume: 296.2±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-012  (Modified Grain method)
    Subcooled liquid VP: 6.57E-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):  202.2
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.113E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -12.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0100
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9509  (months      )
   Biowin4 (Primary Survey Model) :   3.1312  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6880
   Biowin6 (MITI Non-Linear Model):   0.1234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6522
 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):  8.76E-008 Pa (6.57E-010 mm Hg)
  Log Koa (Koawin est  ): 14.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.2 
       Octanol/air (Koa) model:  48.9 
   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 = 225.9375 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (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]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.888 (BCF = 7.73)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.184E+010  hours   (3.41E+009 days)
    Half-Life from Model Lake : 8.928E+011  hours   (3.72E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.000178        1.08         1000       
   Water     21.9            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement