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ChemSpider 2D Image | 2-(2-Furyl)-N-(3-methoxyphenyl)-4-quinolinecarboxamide | C21H16N2O3

2-(2-Furyl)-N-(3-methoxyphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC21H16N2O3
  • Average mass344.363 Da
  • Monoisotopic mass344.116089 Da
  • ChemSpider ID758782

More details:

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

2-(2-Furyl)-N-(3-methoxyphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(2-Furyl)-N-(3-méthoxyphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(2-Furyl)-N-(3-methoxyphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(2-Furyl)-N-(3-methoxyphenyl)quinoline-4-carboxamide
4-Quinolinecarboxamide, 2-(2-furanyl)-N-(3-methoxyphenyl)- [ACD/Index Name]
(2-(2-furyl)(4-quinolyl))-N-(3-methoxyphenyl)carboxamide
2-(furan-2-yl)-N-(3-methoxyphenyl)quinoline-4-carboxamide
2-Furan-2-yl-quinoline-4-carboxylic acid (3-methoxy-phenyl)-amide
MFCD01341143

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

AK-968/11986712 [DBID]
ZINC00433955 [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: 475.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.4±28.7 °C
Index of Refraction: 1.673
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 378.85
ACD/KOC (pH 5.5): 2439.01
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 378.98
ACD/KOC (pH 7.4): 2439.86
Polar Surface Area: 64 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 267.7±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-012  (Modified Grain method)
    Subcooled liquid VP: 9.87E-010 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):  2.266
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.618E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -13.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9257
   Biowin2 (Non-Linear Model)     :   0.9551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3258  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1085
   Biowin6 (MITI Non-Linear Model):   0.0231
 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):  1.32E-007 Pa (9.87E-010 mm Hg)
  Log Koa (Koawin est  ): 17.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.8 
       Octanol/air (Koa) model:  9.73E+004 
   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 = 208.8401 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6E+004
      Log Koc:  4.778 

 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 = 2.429 (BCF = 268.8)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.535E+012  hours   (6.394E+010 days)
    Half-Life from Model Lake : 1.674E+013  hours   (6.975E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       7.29e-006       1.23         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.95            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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