ChemSpider 2D Image | Methyl 7-phenylpyrido[2',3':5,6]naphtho[2,3-h]quinoline-14-carboxylate | C28H18N2O2

Methyl 7-phenylpyrido[2',3':5,6]naphtho[2,3-h]quinoline-14-carboxylate

  • Molecular FormulaC28H18N2O2
  • Average mass414.455 Da
  • Monoisotopic mass414.136841 Da
  • ChemSpider ID2339202

More details:

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

7-Phénylpyrido[2',3':5,6]naphto[2,3-h]quinoléine-14-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo(1,2-h:5,4-h')diquinoline-14-carboxylic acid, 7-phenyl-, methyl ester
Benzo[1,2-h:5,4-h']diquinoline-14-carboxylic acid, 7-phenyl-, methyl ester [ACD/Index Name]
Methyl 7-phenylpyrido[2',3':5,6]naphtho[2,3-h]quinoline-14-carboxylate [ACD/IUPAC Name]
Methyl-7-phenylpyrido[2',3':5,6]naphtho[2,3-h]chinolin-14-carboxylat [German] [ACD/IUPAC Name]
116047-40-6 [RN]
Me Pbdqc
Methyl 7-phenylbenzo(1,2-h-5,4-h')diquinoline-14-carboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 637.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.1±30.1 °C
Index of Refraction: 1.763
Molar Refractivity: 130.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 6.27
ACD/BCF (pH 5.5): 34034.39
ACD/KOC (pH 5.5): 61027.66
ACD/LogD (pH 7.4): 6.27
ACD/BCF (pH 7.4): 34035.44
ACD/KOC (pH 7.4): 61029.54
Polar Surface Area: 52 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 315.5±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-014  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  0.0009001
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-016  atm-m3/mole
   Group Method:   5.73E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -13.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1952
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6461  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7814  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0535
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2849
 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):  1.76E-009 Pa (1.32E-011 mm Hg)
  Log Koa (Koawin est  ): 20.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+003 
       Octanol/air (Koa) model:  2.51E+007 
   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 =  18.4544 E-12 cm3/molecule-sec
      Half-Life =     0.580 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.039E+007
      Log Koc:  7.702 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.107 (BCF = 1.281e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.08E+012  hours   (8.668E+010 days)
    Half-Life from Model Lake : 2.269E+013  hours   (9.455E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       7.38e-005       13.9         1000       
   Water     0.967           4.32e+003    1000       
   Soil      57.6            8.64e+003    1000       
   Sediment  41.4            3.89e+004    0          
     Persistence Time: 1.37e+004 hr

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