ChemSpider 2D Image | (21alpha)-21,29-Epoxylup-20(30)-ene-3,29-dione | C30H44O3

(21α)-21,29-Epoxylup-20(30)-ene-3,29-dione

  • Molecular FormulaC30H44O3
  • Average mass452.669 Da
  • Monoisotopic mass452.329041 Da
  • ChemSpider ID342909

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(21α)-21,29-Epoxylup-20(30)-en-3,29-dion [German] [ACD/IUPAC Name]
(21α)-21,29-Epoxylup-20(30)-ene-3,29-dione [ACD/IUPAC Name]
(21α)-21,29-Époxylup-20(30)-ène-3,29-dione [French] [ACD/IUPAC Name]
Lup-20(30)-ene-3,29-dione, 21,29-epoxy-, (21α)- [ACD/Index Name]
(1R,2R,5R,10R,11R,14R,15S,16R,20R,22S)-1,2,6,6,10,22-hexamethyl-17-methylidene-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-7,18-dione
138913-61-8 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL512065/
ochraceolide A

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

NCI60_028560 [DBID]
NSC680072 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 555.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 234.3±22.7 °C
Index of Refraction: 1.552
Molar Refractivity: 130.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.44
ACD/LogD (pH 5.5): 7.18
ACD/BCF (pH 5.5): 169742.72
ACD/KOC (pH 5.5): 192779.52
ACD/LogD (pH 7.4): 7.18
ACD/BCF (pH 7.4): 169742.72
ACD/KOC (pH 7.4): 192779.52
Polar Surface Area: 43 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 407.2±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-011  (Modified Grain method)
    Subcooled liquid VP: 8.53E-009 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):  0.03842
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.034E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -4.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2066
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2559  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6342  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4320
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5230
 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):  1.14E-006 Pa (8.53E-009 mm Hg)
  Log Koa (Koawin est  ): 10.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64 
       Octanol/air (Koa) model:  0.00278 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.5475 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.192 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.582E+006
      Log Koc:  6.199 

 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 = 3.422 (BCF = 2643)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2576  hours   (107.3 days)
    Half-Life from Model Lake : 2.828E+004  hours   (1178 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.0208          3.71         1000       
   Water     3.08            4.32e+003    1000       
   Soil      65.4            8.64e+003    1000       
   Sediment  31.5            3.89e+004    0          
     Persistence Time: 7.09e+003 hr

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