ChemSpider 2D Image | cepharadione B | C19H15NO4

cepharadione B

  • Molecular FormulaC19H15NO4
  • Average mass321.327 Da
  • Monoisotopic mass321.100098 Da
  • ChemSpider ID164349

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

1,2-Dimethoxy-6-methyl-4H-dibenzo[de,g]chinolin-4,5(6H)-dion [German] [ACD/IUPAC Name]
1,2-Diméthoxy-6-méthyl-4H-dibenzo[de,g]quinoléine-4,5(6H)-dione [French] [ACD/IUPAC Name]
1,2-Dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-4,5(6H)-dione [ACD/IUPAC Name]
4H-Dibenzo[de,g]quinoline-4,5(6H)-dione, 1,2-dimethoxy-6-methyl- [ACD/Index Name]
55610-02-1 [RN]
cepharadione B
1,2-Dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-4,5(6H)-dione, 9CI
1,2-dimethoxy-6-methyl-6H-dibenzo[de,g]quinoline-4,5-dione (cepharadione B)
15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0??,?.0????,???]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-11,12-dione
15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-11,12-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS224743 [DBID]
AIDS-224743 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 300.9±32.9 °C
Index of Refraction: 1.691
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.05
ACD/KOC (pH 5.5): 993.78
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.05
ACD/KOC (pH 7.4): 993.78
Polar Surface Area: 56 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 238.8±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-011  (Modified Grain method)
    Subcooled liquid VP: 8.53E-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):  8.121
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.473E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -12.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0685
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3186  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3238
   Biowin6 (MITI Non-Linear Model):   0.0801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1871
 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):  1.14E-006 Pa (8.53E-009 mm Hg)
  Log Koa (Koawin est  ): 14.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64 
       Octanol/air (Koa) model:  75.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.5251 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  932.6
      Log Koc:  2.970 

 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 = 1.053 (BCF = 11.29)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.951E+010  hours   (2.896E+009 days)
    Half-Life from Model Lake : 7.582E+011  hours   (3.159E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       2.03e-005       1.8          1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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