ChemSpider 2D Image | N-[3-(1H-Imidazol-1-yl)propyl]-6-methyl-2-phenyl-4-quinolinecarboxamide | C23H22N4O

N-[3-(1H-Imidazol-1-yl)propyl]-6-methyl-2-phenyl-4-quinolinecarboxamide

  • Molecular FormulaC23H22N4O
  • Average mass370.447 Da
  • Monoisotopic mass370.179352 Da
  • ChemSpider ID2248220

More details:






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

4-Quinolinecarboxamide, N-[3-(1H-imidazol-1-yl)propyl]-6-methyl-2-phenyl- [ACD/Index Name]
6-Methyl-2-phenyl-quinoline-4-carboxylic acid (3-imidazol-1-yl-propyl)-amide
N-[3-(1H-Imidazol-1-yl)propyl]-6-methyl-2-phenyl-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-6-méthyl-2-phényl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-6-methyl-2-phenyl-4-quinolinecarboxamide [ACD/IUPAC Name]
777876-72-9 [RN]
AC1MFUOL
AGN-PC-0KN9HH
CBKinase1_011979
CBKinase1_024379
More...

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

AK-918/13839166 [DBID]
BAS 01520962 [DBID]
MLS000568301 [DBID]
SMR000176977 [DBID]
ZINC02078825 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 660.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 353.0±31.5 °C
Index of Refraction: 1.643
Molar Refractivity: 112.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 6.24
ACD/KOC (pH 5.5): 48.78
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 135.60
ACD/KOC (pH 7.4): 1060.50
Polar Surface Area: 60 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 310.0±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-014  (Modified Grain method)
    Subcooled liquid VP: 8.22E-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):  0.7811
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.674E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -14.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9641
   Biowin2 (Non-Linear Model)     :   0.9435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2735  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0250
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9526
 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):  1.1E-009 Pa (8.22E-012 mm Hg)
  Log Koa (Koawin est  ): 18.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E+003 
       Octanol/air (Koa) model:  1.56E+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 =  66.6254 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.926 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    :  4.174E+005
      Log Koc:  5.621 

 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 = 2.704 (BCF = 505.6)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+013  hours   (4.649E+011 days)
    Half-Life from Model Lake : 1.217E+014  hours   (5.072E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.000148        3.85         1000       
   Water     10.2            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  6.38            8.1e+003     0          
     Persistence Time: 1.97e+003 hr




                    

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