ChemSpider 2D Image | 2-(2,4-Dimethylphenyl)-N,N-dipentyl-4-quinolinecarboxamide | C28H36N2O

2-(2,4-Dimethylphenyl)-N,N-dipentyl-4-quinolinecarboxamide

  • Molecular FormulaC28H36N2O
  • Average mass416.598 Da
  • Monoisotopic mass416.282776 Da
  • ChemSpider ID3312806

More details:

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

2-(2,4-Dimethylphenyl)-N,N-dipentyl-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(2,4-Diméthylphényl)-N,N-dipentyl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(2,4-Dimethylphenyl)-N,N-dipentyl-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(2,4-dimethylphenyl)-N,N-dipentyl- [ACD/Index Name]
2-(2,4-dimethylphenyl)-N,N-dipentylquinoline-4-carboxamide
2-(2,4-Dimethyl-phenyl)-quinoline-4-carboxylic acid dipentylamide
438454-39-8 [RN]
MFCD01921154

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 575.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.1±26.8 °C
    Index of Refraction: 1.570
    Molar Refractivity: 131.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 7.52
    ACD/LogD (pH 5.5): 7.61
    ACD/BCF (pH 5.5): 355907.19
    ACD/KOC (pH 5.5): 326452.63
    ACD/LogD (pH 7.4): 7.61
    ACD/BCF (pH 7.4): 359915.06
    ACD/KOC (pH 7.4): 330128.81
    Polar Surface Area: 33 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 402.0±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) =  7.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-012  (Modified Grain method)
    Subcooled liquid VP: 5.11E-010 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):  0.0006864
       log Kow used: 7.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00082481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.717E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.67  (KowWin est)
  Log Kaw used:  -10.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0856
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8532  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1442
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8255
 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):  6.81E-008 Pa (5.11E-010 mm Hg)
  Log Koa (Koawin est  ): 17.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44 
       Octanol/air (Koa) model:  2.29E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4806 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.543 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    :  1.495E+007
      Log Koc:  7.175 

 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 = 2.398 (BCF = 250.3)
       log Kow used: 7.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.716E+008  hours   (4.048E+007 days)
    Half-Life from Model Lake :  1.06E+010  hours   (4.416E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00976         5.09         1000       
   Water     1.67            900          1000       
   Soil      38.7            1.8e+003     1000       
   Sediment  59.6            8.1e+003     0          
     Persistence Time: 3.91e+003 hr

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