ChemSpider 2D Image | 1-(Benzylamino)-3-methyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione | C24H18N2O2

1-(Benzylamino)-3-methyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione

  • Molecular FormulaC24H18N2O2
  • Average mass366.412 Da
  • Monoisotopic mass366.136841 Da
  • ChemSpider ID1181921

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

1-(Benzylamino)-3-methyl-3H-naphtho[1,2,3-de]chinolin-2,7-dion [German] [ACD/IUPAC Name]
1-(Benzylamino)-3-methyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione [ACD/IUPAC Name]
1-(Benzylamino)-3-méthyl-3H-naphto[1,2,3-de]quinoléine-2,7-dione [French] [ACD/IUPAC Name]
3H-Naphtho[1,2,3-de]quinoline-2,7-dione, 3-methyl-1-[(phenylmethyl)amino]- [ACD/Index Name]
1-(benzylamino)-3-methyl-2H-naphtho[1,2,3-de]quinoline-2,7(3H)-dione
670259-04-8 [RN]
AC1LRSGG
AGN-PC-0K50YO
AKOS001694884
CCG-116281
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/42128251 [DBID]
ZINC01322567 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 594.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.4±30.1 °C
    Index of Refraction: 1.725
    Molar Refractivity: 107.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 316.91
    ACD/KOC (pH 5.5): 2145.90
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 317.32
    ACD/KOC (pH 7.4): 2148.68
    Polar Surface Area: 49 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 67.4±5.0 dyne/cm
    Molar Volume: 269.6±5.0 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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-012  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  2.439
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.347 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -13.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0720
   Biowin2 (Non-Linear Model)     :   0.9504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0631
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8946
 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):  1.44E-007 Pa (1.08E-009 mm Hg)
  Log Koa (Koawin est  ): 17.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.8 
       Octanol/air (Koa) model:  1.73E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.3860 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.692 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.085000 E-17 cm3/molecule-sec
      Half-Life =     0.371 Days (at 7E11 mol/cm3)
      Half-Life =      8.915 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.307E+005
      Log Koc:  5.116 

 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 = 1.440 (BCF = 27.55)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.344E+012  hours   (1.81E+011 days)
    Half-Life from Model Lake : 4.739E+013  hours   (1.975E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       2.46e-006       1.2          1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.93            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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