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Search term: 8059861 (Found by CSID)
ChemSpider 2D Image | brasiliquinone B | C20H16O5

brasiliquinone B

  • Molecular FormulaC20H16O5
  • Average mass336.338 Da
  • Monoisotopic mass336.099762 Da
  • ChemSpider ID8059861

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-Ethyl-6,8-dihydroxy-3,4-dihydro-1,7,12(2H)-tetraphenetrione [ACD/IUPAC Name]
(3S)-3-Éthyl-6,8-dihydroxy-3,4-dihydro-1,7,12(2H)-tétraphènetrione [French] [ACD/IUPAC Name]
(3S)-3-Ethyl-6,8-dihydroxy-3,4-dihydro-1,7,12(2H)-tetraphentrion [German] [ACD/IUPAC Name]
Benz[a]anthracene-1,7,12(2H)-trione, 3-ethyl-3,4-dihydro-6,8-dihydroxy-, (3S)- [ACD/Index Name]
brasiliquinone B
(3S)-3-ethyl-6,8-dihydroxy-3,4-dihydrotetraphene-1,7,12(2H)-trione
  • Miscellaneous

    • Chemical Class:

      A carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2<element>H</element>)-trione substituted by hydroxy groups at positions 6 and 8 and an ethyl group at position 3 (the <stereo>S</stereo > stereoisomer). It is isolated from the culture broth of <ital>Nocardia brasiliensis</ital> and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. ChEBI CHEBI:65517
      A carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 6 and 8 and an ethyl group at position 3 (the S stereoisomer). It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65517, CHEBI:65517

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

Density: 1.4±0.1 g/cm3
Boiling Point: 629.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 348.4±28.0 °C
Index of Refraction: 1.672
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 774.89
ACD/KOC (pH 5.5): 2407.16
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 3.00
ACD/KOC (pH 7.4): 9.33
Polar Surface Area: 92 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 236.8±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-013  (Modified Grain method)
    Subcooled liquid VP: 4.19E-011 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):  0.04865
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.347E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -11.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8942
   Biowin2 (Non-Linear Model)     :   0.3247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2524
   Biowin6 (MITI Non-Linear Model):   0.0576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8158
 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):  5.59E-009 Pa (4.19E-011 mm Hg)
  Log Koa (Koawin est  ): 16.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  537 
       Octanol/air (Koa) model:  1.5E+004 
   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 =  56.8656 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.978E+004
      Log Koc:  4.474 

 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 = 2.659 (BCF = 456.1)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.502E+009  hours   (3.959E+008 days)
    Half-Life from Model Lake : 1.037E+011  hours   (4.319E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.0153          4.51         1000       
   Water     5.99            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  34.8            8.1e+003     0          
     Persistence Time: 2.53e+003 hr

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