ChemSpider 2D Image | 2-(2,4-Dimethoxyphenyl)-N,N-dipropyl-4-quinolinecarboxamide | C24H28N2O3

2-(2,4-Dimethoxyphenyl)-N,N-dipropyl-4-quinolinecarboxamide

  • Molecular FormulaC24H28N2O3
  • Average mass392.491 Da
  • Monoisotopic mass392.209991 Da
  • ChemSpider ID1027153

More details:

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

2-(2,4-Dimethoxyphenyl)-N,N-dipropyl-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(2,4-Diméthoxyphényl)-N,N-dipropyl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(2,4-Dimethoxyphenyl)-N,N-dipropyl-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(2,4-dimethoxyphenyl)-N,N-dipropyl- [ACD/Index Name]
[2-(2,4-dimethoxyphenyl)(4-quinolyl)]-N,N-dipropylcarboxamide
2-(2,4-dimethoxyphenyl)-N,N-dipropylquinoline-4-carboxamide
2-(2,4-Dimethoxy-phenyl)-quinoline-4-carboxylic acid dipropylamide
MFCD01340035

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

AK-968/11986559 [DBID]
ZINC00995215 [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: 560.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.9±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 665.22
ACD/KOC (pH 5.5): 3636.98
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 673.48
ACD/KOC (pH 7.4): 3682.12
Polar Surface Area: 52 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 351.4±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  0.2887
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27195 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.932E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -13.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0347
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1613  (months      )
   Biowin4 (Primary Survey Model) :   3.6411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3266
   Biowin6 (MITI Non-Linear Model):   0.0747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3535
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 18.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  3.1E+005 
   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 = 206.1482 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 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    :  2.496E+005
      Log Koc:  5.397 

 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 = 2.972 (BCF = 936.5)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.017E+012  hours   (4.24E+010 days)
    Half-Life from Model Lake :  1.11E+013  hours   (4.625E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       3.42e-006       1.25         1000       
   Water     6.96            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

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