ChemSpider 2D Image | N-(1-Benzyl-4-piperidinyl)-2-(2,5-dimethoxyphenyl)-4-quinolinecarboxamide | C30H31N3O3

N-(1-Benzyl-4-piperidinyl)-2-(2,5-dimethoxyphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC30H31N3O3
  • Average mass481.585 Da
  • Monoisotopic mass481.236542 Da
  • ChemSpider ID2604346

More details:

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

4-Quinolinecarboxamide, 2-(2,5-dimethoxyphenyl)-N-[1-(phenylmethyl)-4-piperidinyl]- [ACD/Index Name]
N-(1-Benzyl-4-piperidinyl)-2-(2,5-dimethoxyphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(1-Benzyl-4-pipéridinyl)-2-(2,5-diméthoxyphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(1-Benzyl-4-piperidinyl)-2-(2,5-dimethoxyphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
[2-(2,5-dimethoxyphenyl)(4-quinolyl)]-N-[1-benzyl(4-piperidyl)]carboxamide
2-(2,5-Dimethoxy-phenyl)-quinoline-4-carboxylic acid (1-benzyl-piperidin-4-yl)-amide
MFCD03075491
N-(1-benzylpiperidin-4-yl)-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 649.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 346.6±31.5 °C
Index of Refraction: 1.660
Molar Refractivity: 142.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 4.39
ACD/KOC (pH 5.5): 19.09
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 221.26
ACD/KOC (pH 7.4): 962.62
Polar Surface Area: 64 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 385.1±5.0 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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-016  (Modified Grain method)
    Subcooled liquid VP: 3.35E-013 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):  0.01959
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69421 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.025E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -18.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9151
   Biowin2 (Non-Linear Model)     :   0.9495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7317  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2295  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1450
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0801
 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):  4.47E-011 Pa (3.35E-013 mm Hg)
  Log Koa (Koawin est  ): 24.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E+004 
       Octanol/air (Koa) model:  2.63E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.2434 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.786 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    :  1.046E+007
      Log Koc:  7.020 

 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 = 3.520 (BCF = 3312)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.865E+017  hours   (7.77E+015 days)
    Half-Life from Model Lake : 2.034E+018  hours   (8.476E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       5.15e-008       1.57         1000       
   Water     2.01            4.32e+003    1000       
   Soil      71.4            8.64e+003    1000       
   Sediment  26.6            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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