ChemSpider 2D Image | N,N-Dibutyl-2-(2,4-dimethylphenyl)-4-quinolinecarboxamide | C26H32N2O

N,N-Dibutyl-2-(2,4-dimethylphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC26H32N2O
  • Average mass388.545 Da
  • Monoisotopic mass388.251465 Da
  • ChemSpider ID4397675

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

4-Quinolinecarboxamide, N,N-dibutyl-2-(2,4-dimethylphenyl)- [ACD/Index Name]
N,N-Dibutyl-2-(2,4-dimethylphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N,N-Dibutyl-2-(2,4-diméthylphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N,N-Dibutyl-2-(2,4-dimethylphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
[2-(2,4-dimethylphenyl)(4-quinolyl)]-N,N-dibutylcarboxamide
2-(2,4-Dimethyl-phenyl)-quinoline-4-carboxylic acid dibutylamide
438528-63-3 [RN]
AC1NQRKB
AGN-PC-0LOTBY
AKOS003287371
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41172205 [DBID]
ZINC02753857 [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: 555.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 289.6±26.8 °C
    Index of Refraction: 1.579
    Molar Refractivity: 122.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.46
    ACD/LogD (pH 5.5): 6.07
    ACD/BCF (pH 5.5): 23901.66
    ACD/KOC (pH 5.5): 47237.80
    ACD/LogD (pH 7.4): 6.07
    ACD/BCF (pH 7.4): 24165.93
    ACD/KOC (pH 7.4): 47760.10
    Polar Surface Area: 33 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 368.9±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-011  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  0.007068
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0091225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.391E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -10.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0989
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8937  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1288
   Biowin6 (MITI Non-Linear Model):   0.0262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8774
 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):  2.71E-007 Pa (2.03E-009 mm Hg)
  Log Koa (Koawin est  ): 17.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  4.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.6545 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.693 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    :  4.396E+006
      Log Koc:  6.643 

 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 = 4.446 (BCF = 2.793e+004)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.653E+009  hours   (6.889E+007 days)
    Half-Life from Model Lake : 1.804E+010  hours   (7.516E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.00161         5.39         1000       
   Water     2               900          1000       
   Soil      42              1.8e+003     1000       
   Sediment  56              8.1e+003     0          
     Persistence Time: 3.87e+003 hr

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