ChemSpider 2D Image | Ailanthone | C20H24O7

Ailanthone

  • Molecular FormulaC20H24O7
  • Average mass376.400 Da
  • Monoisotopic mass376.152191 Da
  • ChemSpider ID65781
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1β,11β,12α)-1,11,12-Trihydroxy-11,20-epoxypicrasa-3,13(21)-dien-2,16-dion [German] [ACD/IUPAC Name]
(1β,11β,12α)-1,11,12-Trihydroxy-11,20-epoxypicrasa-3,13(21)-diene-2,16-dione [ACD/IUPAC Name]
(1β,11β,12α)-1,11,12-Trihydroxy-11,20-époxypicrasa-3,13(21)-diène-2,16-dione [French] [ACD/IUPAC Name]
Ailanthone [Wiki]
Picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1β,11β,12α)- [ACD/Index Name]
(1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
2H-1,11c-(Epoxymethano)phenanthro(10,1-bc)pyran-5,10(3H,6ah)-dione, 1,3a,4,7,7a,11,11a,11b-octahydro-8,11a-β-dimethyl-3-methylene-1-α,2-β,11-β-trihydroxy-
981-15-7 [RN]
Ailantone
Picrasa-3,13(21)-dien-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1β,11β,12α)
More...

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

AIDS026407 [DBID]
AIDS-026407 [DBID]
C08747 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 641.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.4±6.0 kJ/mol
Flash Point: 231.6±25.0 °C
Index of Refraction: 1.640
Molar Refractivity: 91.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.76
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.25
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.25
Polar Surface Area: 113 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 254.9±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-015  (Modified Grain method)
    Subcooled liquid VP: 6.49E-013 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):  2637
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  511.85 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 :   1.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.949E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -12.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1677
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1600  (months      )
   Biowin4 (Primary Survey Model) :   3.3002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7336
   Biowin6 (MITI Non-Linear Model):   0.1294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8814
 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):  8.65E-011 Pa (6.49E-013 mm Hg)
  Log Koa (Koawin est  ): 12.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E+004 
       Octanol/air (Koa) model:  0.689 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.7568 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.328E+010  hours   (3.054E+009 days)
    Half-Life from Model Lake : 7.995E+011  hours   (3.331E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0515          0.973        1000       
   Water     53.7            1.44e+003    1000       
   Soil      46.2            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 782 hr




                    

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