ChemSpider 2D Image | komaroviquinone | C21H28O5

komaroviquinone

  • Molecular FormulaC21H28O5
  • Average mass360.444 Da
  • Monoisotopic mass360.193665 Da
  • ChemSpider ID552818
  • defined stereocentres - 3 of 3 defined stereocentres


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

(1S,9S,11S)-9-Hydroxy-6-isopropyl-5-methoxy-12,12-dimethyl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-dien-4,7-dion [German] [ACD/IUPAC Name]
(1S,9S,11S)-9-Hydroxy-6-isopropyl-5-methoxy-12,12-dimethyl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione [ACD/IUPAC Name]
(1S,9S,11S)-9-Hydroxy-6-isopropyl-5-méthoxy-12,12-diméthyl-16-oxatétracyclo[7.6.1.01,11.03,8]hexadéca-3(8),5-diène-4,7-dione [French] [ACD/IUPAC Name]
4a,10-Epoxy-4aH-dibenzo[a,d]cycloheptene-6,9-dione, 1,2,3,4,5,10,11,11a-octahydro-10-hydroxy-7-methoxy-1,1-dimethyl-8-(1-methylethyl)-, (4aS,10S,11aS)- [ACD/Index Name]
komaroviquinone
(+)-komaroviquinone
(±)-komaroviquinone
(4aS,10S,11aS)-10-hydroxy-7-methoxy-1,1-dimethyl-8-(propan-2-yl)-1,2,3,4,5,10,11,11a-octahydro-4a,10-epoxydibenzo[a,d][7]annulene-6,9-dione
rel-(4aR,10R,11aR)-10-hydroxy-8-isopropyl-7-methoxy-1,1-dimethyl-1,2,3,4,5,10,11,11a-octahydro-4a,10-epoxydibenzo[a,d][7]annulene-6,9-dione

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

Density: 1.2±0.1 g/cm3
Boiling Point: 515.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.5±6.0 kJ/mol
Flash Point: 178.5±23.6 °C
Index of Refraction: 1.570
Molar Refractivity: 95.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1763.14
ACD/KOC (pH 5.5): 7333.12
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1761.92
ACD/KOC (pH 7.4): 7328.05
Polar Surface Area: 73 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 290.5±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-011  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  60.27
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.588E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -14.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6569
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7040  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8034  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1435
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5892
 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):  4.53E-007 Pa (3.4E-009 mm Hg)
  Log Koa (Koawin est  ): 16.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62 
       Octanol/air (Koa) model:  1.88E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8350 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.384 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec
      Half-Life =     0.168 Days (at 7E11 mol/cm3)
      Half-Life =      4.030 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (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 = 1.517 (BCF = 32.87)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.593E+012  hours   (1.914E+011 days)
    Half-Life from Model Lake : 5.011E+013  hours   (2.088E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       1.82e-007       2.18         1000       
   Water     7.73            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  0.161           3.89e+004    0          
     Persistence Time: 6.11e+003 hr




                    

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