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Search term: MF = 'C_{21}H_{16}N_{2}O_{2}'
ChemSpider 2D Image | 3-Methoxy-N-(5-quinolinyl)-2-naphthamide | C21H16N2O2

3-Methoxy-N-(5-quinolinyl)-2-naphthamide

  • Molecular FormulaC21H16N2O2
  • Average mass328.364 Da
  • Monoisotopic mass328.121185 Da
  • ChemSpider ID827993

More details:

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

2-Naphthalenecarboxamide, 3-methoxy-N-5-quinolinyl- [ACD/Index Name]
3-Méthoxy-N-(5-quinoléinyl)-2-naphtamide [French] [ACD/IUPAC Name]
3-Methoxy-N-(5-quinolinyl)-2-naphthamide [ACD/IUPAC Name]
3-Methoxy-N-(quinolin-5-yl)-2-naphthamide
N-(5-Chinolinyl)-3-methoxy-2-naphthamid [German] [ACD/IUPAC Name]
3-methoxy-N-(quinolin-5-yl)naphthalene-2-carboxamide
3-methoxy-N-5-quinolinyl-2-naphthamide
3-Methoxy-naphthalene-2-carboxylic acid quinolin-5-ylamide
3-methoxy-N-quinolin-5-yl-2-naphthamide
3-methoxy-N-quinolin-5-ylnaphthalene-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00556610 [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: 490.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.3±23.2 °C
    Index of Refraction: 1.730
    Molar Refractivity: 101.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 480.51
    ACD/KOC (pH 5.5): 2841.72
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 510.48
    ACD/KOC (pH 7.4): 3018.95
    Polar Surface Area: 51 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 253.8±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-012  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  0.2018
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.730E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -13.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9333
   Biowin2 (Non-Linear Model)     :   0.9639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3612  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1561
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7785
 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):  2.01E-007 Pa (1.51E-009 mm Hg)
  Log Koa (Koawin est  ): 17.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.9 
       Octanol/air (Koa) model:  8.59E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.0525 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.987E+005
      Log Koc:  5.298 

 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 = 2.462 (BCF = 289.7)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.178E+012  hours   (4.906E+010 days)
    Half-Life from Model Lake : 1.285E+013  hours   (5.352E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       5.94e-006       2.21         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.29            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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