ChemSpider 2D Image | 2-(2,4-Dimethylphenyl)-N-(3-methylbutyl)-4-quinolinecarboxamide | C23H26N2O

2-(2,4-Dimethylphenyl)-N-(3-methylbutyl)-4-quinolinecarboxamide

  • Molecular FormulaC23H26N2O
  • Average mass346.465 Da
  • Monoisotopic mass346.204498 Da
  • ChemSpider ID790830

More details:

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

2-(2,4-Dimethylphenyl)-N-(3-methylbutyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(2,4-Diméthylphényl)-N-(3-méthylbutyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(2,4-Dimethylphenyl)-N-(3-methylbutyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(2,4-dimethylphenyl)-N-(3-methylbutyl)- [ACD/Index Name]
2-(2,4-dimethylphenyl)-N-(3-methylbutyl)quinoline-4-carboxamide
2-(2,4-dimethylphenyl)-N-isopentyl-4-quinolinecarboxamide
2-(2,4-Dimethyl-phenyl)-quinoline-4-carboxylic acid (3-methyl-butyl)-amide
438471-28-4 [RN]
AC1LIGV6
AGN-PC-0JXV9W
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15252317 [DBID]
ZINC00484260 [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: 519.6±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 268.1±26.8 °C
    Index of Refraction: 1.591
    Molar Refractivity: 108.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.63
    ACD/LogD (pH 5.5): 5.38
    ACD/BCF (pH 5.5): 7220.78
    ACD/KOC (pH 5.5): 20073.44
    ACD/LogD (pH 7.4): 5.38
    ACD/BCF (pH 7.4): 7275.48
    ACD/KOC (pH 7.4): 20225.49
    Polar Surface Area: 42 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 321.4±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.74  (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):  0.03993
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -11.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9021
   Biowin2 (Non-Linear Model)     :   0.8737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2296  (months      )
   Biowin4 (Primary Survey Model) :   3.4162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0057
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5118
 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  ): 17.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  4.2E+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 =  32.1198 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.996 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    :  8.324E+005
      Log Koc:  5.920 

 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 = 3.999 (BCF = 9986)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.055E+009  hours   (2.523E+008 days)
    Half-Life from Model Lake : 6.605E+010  hours   (2.752E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       0.000284        7.99         1000       
   Water     2.18            1.44e+003    1000       
   Soil      48.8            2.88e+003    1000       
   Sediment  49              1.3e+004     0          
     Persistence Time: 5.38e+003 hr

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