ChemSpider 2D Image | chabrolonaphthoquinone B | C29H38O5

chabrolonaphthoquinone B

  • Molecular FormulaC29H38O5
  • Average mass466.609 Da
  • Monoisotopic mass466.271912 Da
  • ChemSpider ID9779905

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(6S,7R,10E)-6-Hydroxy-2,6,10-trimethyl-13-(7-methyl-5,8-dioxo-5,8-dihydro-2-naphthalenyl)-2,10-tridecadien-7-yl acetate [ACD/IUPAC Name]
(6S,7R,10E)-6-Hydroxy-2,6,10-trimethyl-13-(7-methyl-5,8-dioxo-5,8-dihydro-2-naphthalinyl)-2,10-tridecadien-7-yl-acetat [German] [ACD/IUPAC Name]
1,4-Naphthalenedione, 7-[(3E,7R,8S)-7-(acetyloxy)-8-hydroxy-4,8,12-trimethyl-3,11-tridecadien-1-yl]-2-methyl- [ACD/Index Name]
Acétate de (6S,7R,10E)-6-hydroxy-2,6,10-triméthyl-13-(7-méthyl-5,8-dioxo-5,8-dihydro-2-naphtalényl)-2,10-tridécadién-7-yle [French] [ACD/IUPAC Name]
chabrolonaphthoquinone B
(6S,7R,10E)-6-hydroxy-2,6,10-trimethyl-13-(7-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)trideca-2,10-dien-7-yl acetate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516544/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 609.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 193.7±25.0 °C
Index of Refraction: 1.544
Molar Refractivity: 134.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 6.62
ACD/BCF (pH 5.5): 63316.86
ACD/KOC (pH 5.5): 95171.84
ACD/LogD (pH 7.4): 6.62
ACD/BCF (pH 7.4): 63316.86
ACD/KOC (pH 7.4): 95171.84
Polar Surface Area: 81 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 425.7±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) =  7.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-015  (Modified Grain method)
    Subcooled liquid VP: 1.44E-012 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):  0.001014
       log Kow used: 7.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003968 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.621E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.70  (KowWin est)
  Log Kaw used:  -12.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5840
   Biowin2 (Non-Linear Model)     :   0.1694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9763  (months      )
   Biowin4 (Primary Survey Model) :   3.1371  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1572
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2521
 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):  1.92E-010 Pa (1.44E-012 mm Hg)
  Log Koa (Koawin est  ): 19.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+004 
       Octanol/air (Koa) model:  1.34E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.4318 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.137497 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.938 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5687
      Log Koc:  3.755 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.017 (BCF = 1040)
       log Kow used: 7.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.646E+010  hours   (2.353E+009 days)
    Half-Life from Model Lake : 6.159E+011  hours   (2.566E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00242         0.25         1000       
   Water     1.42            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.72e+003 hr

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