ChemSpider 2D Image | Bianfugenine | C20H17NO5

Bianfugenine

  • Molecular FormulaC20H17NO5
  • Average mass351.353 Da
  • Monoisotopic mass351.110687 Da
  • ChemSpider ID121072

More details:

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

4,5,6,9-Tetramethoxy-7H-dibenzo(de,h)quinolin-7-one
4,5,6,9-Tetramethoxy-7H-dibenzo[de,h]chinolin-7-on [German] [ACD/IUPAC Name]
4,5,6,9-Tétraméthoxy-7H-dibenzo[de,h]quinoléin-7-one [French] [ACD/IUPAC Name]
4,5,6,9-Tetramethoxy-7H-dibenzo[de,h]quinolin-7-one [ACD/IUPAC Name]
7H-Dibenzo(de,h)quinolin-7-one, 4,5,6,9-tetramethoxy-
7H-Dibenzo[de,h]quinolin-7-one, 4,5,6,9-tetramethoxy- [ACD/Index Name]
88142-60-3 [RN]
Bianfugenine
Dauriporphine
  • Miscellaneous

    • Chemical Class:

      An isoquinoline alkaloid that is dibenzo[<ital>de,h</ital>]quinolin-7-one carrying four methoxy substituents at positions 4, 5, 6 and 9. ChEBI CHEBI:132719

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

Density: 1.3±0.1 g/cm3
Boiling Point: 602.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.3±31.5 °C
Index of Refraction: 1.640
Molar Refractivity: 96.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 338.22
ACD/KOC (pH 5.5): 2223.74
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 351.81
ACD/KOC (pH 7.4): 2313.08
Polar Surface Area: 67 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 268.2±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-010  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  0.7283
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.403E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -13.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1147
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1677  (months      )
   Biowin4 (Primary Survey Model) :   3.6271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6082
   Biowin6 (MITI Non-Linear Model):   0.3068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3608
 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):  3.04E-006 Pa (2.28E-008 mm Hg)
  Log Koa (Koawin est  ): 16.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.7470 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.581E+004
      Log Koc:  4.818 

 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 = 0.995 (BCF = 9.885)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.035E+012  hours   (4.314E+010 days)
    Half-Life from Model Lake : 1.129E+013  hours   (4.706E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       2.91e-007       1.4          1000       
   Water     9.66            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.491           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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