ChemSpider 2D Image | 1,2,3,9,10-Pentamethoxy-7H-dibenzo[de,g]quinolin-7-one | C21H19NO6

1,2,3,9,10-Pentamethoxy-7H-dibenzo[de,g]quinolin-7-one

  • Molecular FormulaC21H19NO6
  • Average mass381.379 Da
  • Monoisotopic mass381.121246 Da
  • ChemSpider ID251181

More details:

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

1,2,3,9,10-Pentamethoxy-7H-dibenzo[de,g]chinolin-7-on [German] [ACD/IUPAC Name]
1,2,3,9,10-Pentaméthoxy-7H-dibenzo[de,g]quinoléin-7-one [French] [ACD/IUPAC Name]
1,2,3,9,10-Pentamethoxy-7H-dibenzo[de,g]quinolin-7-one [ACD/IUPAC Name]
32845-27-5 [RN]
7H-Dibenzo[de,g]quinolin-7-one, 1,2,3,9,10-pentamethoxy- [ACD/Index Name]
1,2,3,9,10-Pentamethoxy-7H-dibenzo[de,g]quinolin-7-one, 9CI
1,2,3,9,10-Pentamethoxyoxoaporphine
33024-51-0 [RN]
4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.0??,?.0????,???]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000574936 [DBID]
NSC141544 [DBID]
SMR000156318 [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: 595.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.8±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 103.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 235.19
ACD/KOC (pH 5.5): 1733.99
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 235.22
ACD/KOC (pH 7.4): 1734.25
Polar Surface Area: 76 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 292.2±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-011  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  1.126
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.818E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -14.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2324
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0433  (months      )
   Biowin4 (Primary Survey Model) :   3.6609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7063
   Biowin6 (MITI Non-Linear Model):   0.3870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5547
 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):  7.6E-007 Pa (5.7E-009 mm Hg)
  Log Koa (Koawin est  ): 17.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95 
       Octanol/air (Koa) model:  6.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.5592 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.103E+005
      Log Koc:  5.323 

 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 = 0.659 (BCF = 4.564)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.824E+013  hours   (7.598E+011 days)
    Half-Life from Model Lake : 1.989E+014  hours   (8.289E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       7.6e-008        1.24         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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