ChemSpider 2D Image | (1S,2E,6E,8R,10Z,14R)-8-Hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione | C20H28O3

(1S,2E,6E,8R,10Z,14R)-8-Hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID4580256
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1S,2E,6E,8R,10Z,14R)-8-Hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4,9-dion [German] [ACD/IUPAC Name]
(1S,2E,6E,8R,10Z,14R)-8-Hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione [ACD/IUPAC Name]
(1S,2E,6E,8R,10Z,14R)-8-Hydroxy-3,7,11,15,15-pentaméthylbicyclo[12.1.0]pentadéca-2,6,10-triène-4,9-dione [French] [ACD/IUPAC Name]
Bicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione, 8-hydroxy-3,7,11,15,15-pentamethyl-, (1S,2E,6E,8R,10Z,14R)- [ACD/Index Name]
Koumbalone A

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

NSC692982 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 477.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.4±6.0 kJ/mol
Flash Point: 256.4±25.2 °C
Index of Refraction: 1.502
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 473.16
ACD/KOC (pH 5.5): 2860.07
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 473.15
ACD/KOC (pH 7.4): 2859.98
Polar Surface Area: 54 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 309.3±3.0 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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-010  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  1.514
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21238 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 :   2.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.140E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -6.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5854
   Biowin2 (Non-Linear Model)     :   0.0476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4028  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3521
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0093
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 11.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  0.0306 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.71 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.6883 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    57.787498 E-17 cm3/molecule-sec
      Half-Life =     0.020 Days (at 7E11 mol/cm3)
      Half-Life =     28.557 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  184.8
      Log Koc:  2.267 

 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 = 3.197 (BCF = 1575)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.629E+004  hours   (1929 days)
    Half-Life from Model Lake : 5.051E+005  hours   (2.105E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.0104          0.324        1000       
   Water     11.2            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  29              8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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