ChemSpider 2D Image | 2-(4-Isobutylphenyl)-N-propyl-4-quinolinecarboxamide | C23H26N2O

2-(4-Isobutylphenyl)-N-propyl-4-quinolinecarboxamide

  • Molecular FormulaC23H26N2O
  • Average mass346.465 Da
  • Monoisotopic mass346.204498 Da
  • ChemSpider ID1390062

More details:

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

2-(4-Isobutylphényl)-N-propyl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(4-Isobutylphenyl)-N-propyl-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(4-Isobutylphenyl)-N-propylquinoline-4-carboxamide
4-Quinolinecarboxamide, 2-[4-(2-methylpropyl)phenyl]-N-propyl- [ACD/Index Name]
{2-[4-(2-methylpropyl)phenyl](4-quinolyl)}-N-propylcarboxamide
2-(4-Isobutyl-phenyl)-quinoline-4-carboxylic acid propylamide
2-[4-(2-methylpropyl)phenyl]-N-propylquinoline-4-carboxamide
445031-22-1 [RN]
AC1LWXU0
AGN-PC-0K8XMJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41021175 [DBID]
ZINC02105647 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 531.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.1±30.1 °C
    Index of Refraction: 1.589
    Molar Refractivity: 108.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.71
    ACD/LogD (pH 5.5): 5.53
    ACD/BCF (pH 5.5): 9386.82
    ACD/KOC (pH 5.5): 24247.95
    ACD/LogD (pH 7.4): 5.53
    ACD/BCF (pH 7.4): 9420.15
    ACD/KOC (pH 7.4): 24334.04
    Polar Surface Area: 42 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 321.6±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-011  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  0.04459
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.298E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -11.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8474
   Biowin2 (Non-Linear Model)     :   0.7953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1243
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0650
 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):  2.92E-007 Pa (2.19E-009 mm Hg)
  Log Koa (Koawin est  ): 17.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  3.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5332 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.728E+005
      Log Koc:  5.988 

 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 = 3.956 (BCF = 9039)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.022E+009  hours   (2.093E+008 days)
    Half-Life from Model Lake : 5.479E+010  hours   (2.283E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.000537        9.32         1000       
   Water     3.12            900          1000       
   Soil      47.8            1.8e+003     1000       
   Sediment  49              8.1e+003     0          
     Persistence Time: 3.43e+003 hr

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