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ChemSpider 2D Image | N-[3-(1H-Imidazol-1-yl)propyl]-2-(3-methoxyphenyl)-4-quinolinecarboxamide | C23H22N4O2

N-[3-(1H-Imidazol-1-yl)propyl]-2-(3-methoxyphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC23H22N4O2
  • Average mass386.446 Da
  • Monoisotopic mass386.174286 Da
  • ChemSpider ID2204962

More details:

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

4-Quinolinecarboxamide, N-[3-(1H-imidazol-1-yl)propyl]-2-(3-methoxyphenyl)- [ACD/Index Name]
N-[3-(1H-Imidazol-1-yl)propyl]-2-(3-methoxyphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-2-(3-méthoxyphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-2-(3-methoxyphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(3-Methoxy-phenyl)-quinoline-4-carboxylic acid (3-imidazol-1-yl-propyl)-amide
389078-31-3 [RN]
MFCD01350792
N-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
N-(3-imidazolylpropyl)[2-(3-methoxyphenyl)(4-quinolyl)]carboxamide
N-[3-(1H-imidazol-1-yl)propyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_005559 [DBID]
EU-0016508 [DBID]
MLS000672959 [DBID]
SMR000272176 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 668.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.3±3.0 kJ/mol
    Flash Point: 358.1±31.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 113.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 2.76
    ACD/KOC (pH 5.5): 27.22
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 60.21
    ACD/KOC (pH 7.4): 593.22
    Polar Surface Area: 69 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 316.4±7.0 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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-015  (Modified Grain method)
    Subcooled liquid VP: 3.95E-012 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):  1.559
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.853E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -15.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9056
   Biowin2 (Non-Linear Model)     :   0.9213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2328  (months      )
   Biowin4 (Primary Survey Model) :   3.5727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1316
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7005
 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):  5.27E-010 Pa (3.95E-012 mm Hg)
  Log Koa (Koawin est  ): 19.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7E+003 
       Octanol/air (Koa) model:  9.89E+006 
   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 =  94.9698 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.352 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    :  1.834E+005
      Log Koc:  5.264 

 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 = 2.345 (BCF = 221.1)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.127E+014  hours   (8.865E+012 days)
    Half-Life from Model Lake : 2.321E+015  hours   (9.67E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       1.15e-005       2.7          1000       
   Water     8.55            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.27            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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