ChemSpider 2D Image | (−)-Elisapterosin B | C20H26O3

(−)-Elisapterosin B

  • Molecular FormulaC20H26O3
  • Average mass314.419 Da
  • Monoisotopic mass314.188202 Da
  • ChemSpider ID355398

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(−)-Elisapterosin B
(1S,5S,8R,9S,11S,12S,14R)-3-Hydroxy-14-isopropenyl-1,5,9-trimethyltetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2,13-dion [German] [ACD/IUPAC Name]
(1S,5S,8R,9S,11S,12S,14R)-3-Hydroxy-14-isopropenyl-1,5,9-trimethyltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione [ACD/IUPAC Name]
(1S,5S,8R,9S,11S,12S,14R)-3-Hydroxy-14-isopropényl-1,5,9-triméthyltétracyclo[9.2.1.04,12.08,12]tétradéc-3-ène-2,13-dione [French] [ACD/IUPAC Name]
8,9b-Methano-9bH-benz[cd]azulene-7,10(2H)-dione, 1,2a,3,4,5,8,9,9a-octahydro-6-hydroxy-2,5,8-trimethyl-9-(1-methylethenyl)-, (2S,2aR,5S,8S,9R,9aS,9bS)- [ACD/Index Name]
elisapterosin B

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

NSC713798 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 480.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.8±6.0 kJ/mol
Flash Point: 258.4±25.2 °C
Index of Refraction: 1.570
Molar Refractivity: 87.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1222.52
ACD/KOC (pH 5.5): 5640.85
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1140.39
ACD/KOC (pH 7.4): 5261.89
Polar Surface Area: 54 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 265.7±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-010  (Modified Grain method)
    Subcooled liquid VP: 1.7E-008 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):  0.1131
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0093588 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -5.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4024
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1951  (months      )
   Biowin4 (Primary Survey Model) :   3.1722  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4440
   Biowin6 (MITI Non-Linear Model):   0.0529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1115
 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):  2.27E-006 Pa (1.7E-008 mm Hg)
  Log Koa (Koawin est  ): 11.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  0.0713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.851 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.5063 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  197.5
      Log Koc:  2.296 

 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 = 3.764 (BCF = 5808)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.952E+004  hours   (813.2 days)
    Half-Life from Model Lake : 2.131E+005  hours   (8877 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.0165          1.29         1000       
   Water     3.75            1.44e+003    1000       
   Soil      41.4            2.88e+003    1000       
   Sediment  54.8            1.3e+004     0          
     Persistence Time: 3.5e+003 hr

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