ChemSpider 2D Image | (8E,13S)-12-(2-Hydroxy-2-propanyl)-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one | C20H30O3

(8E,13S)-12-(2-Hydroxy-2-propanyl)-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one

  • Molecular FormulaC20H30O3
  • Average mass318.450 Da
  • Monoisotopic mass318.219482 Da
  • ChemSpider ID10477856

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(8E,13S)-12-(2-Hydroxy-2-propanyl)-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-on [German] [ACD/IUPAC Name]
(8E,13S)-12-(2-Hydroxy-2-propanyl)-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one [ACD/IUPAC Name]
(8E,13S)-12-(2-Hydroxy-2-propanyl)-5,9-diméthyl-14-oxabicyclo[11.2.1]hexadéca-1(16),4,8-trién-15-one [French] [ACD/IUPAC Name]
14-Oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one, 12-(1-hydroxy-1-methylethyl)-5,9-dimethyl-, (8E,13S)- [ACD/Index Name]
brassicolide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL481650/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 490.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 197.1±21.5 °C
Index of Refraction: 1.529
Molar Refractivity: 93.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1817.59
ACD/KOC (pH 5.5): 7494.52
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1817.59
ACD/KOC (pH 7.4): 7494.52
Polar Surface Area: 47 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 40.0±5.0 dyne/cm
Molar Volume: 301.6±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-010  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  2.666
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.523E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5862
   Biowin2 (Non-Linear Model)     :   0.6991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3458
   Biowin6 (MITI Non-Linear Model):   0.0655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3934
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.7040 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 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    :  3325
      Log Koc:  3.522 

 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 = 2.965 (BCF = 922.5)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.602E+007  hours   (6.674E+005 days)
    Half-Life from Model Lake : 1.747E+008  hours   (7.281E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.00772         0.256        1000       
   Water     12.8            900          1000       
   Soil      69.9            1.8e+003     1000       
   Sediment  17.3            8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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