ChemSpider 2D Image | 2-(3-Isopropoxyphenyl)-N-(1-methyl-4-piperidinyl)-4-quinolinecarboxamide | C25H29N3O2

2-(3-Isopropoxyphenyl)-N-(1-methyl-4-piperidinyl)-4-quinolinecarboxamide

  • Molecular FormulaC25H29N3O2
  • Average mass403.517 Da
  • Monoisotopic mass403.225983 Da
  • ChemSpider ID1055744

More details:

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

2-(3-Isopropoxyphenyl)-N-(1-methyl-4-piperidinyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(3-Isopropoxyphényl)-N-(1-méthyl-4-pipéridinyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(3-Isopropoxyphenyl)-N-(1-methyl-4-piperidinyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(3-Isopropoxyphenyl)-N-(1-methylpiperidin-4-yl)quinoline-4-carboxamide
4-Quinolinecarboxamide, 2-[3-(1-methylethoxy)phenyl]-N-(1-methyl-4-piperidinyl)- [ACD/Index Name]
2-(3-Isopropoxy-phenyl)-quinoline-4-carboxylic acid (1-methyl-piperidin-4-yl)-amide
MFCD05999586
N-(1-methylpiperidin-4-yl)-2-[3-(propan-2-yloxy)phenyl]quinoline-4-carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 587.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 309.2±30.1 °C
Index of Refraction: 1.631
Molar Refractivity: 120.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.87
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 33.95
ACD/KOC (pH 7.4): 225.77
Polar Surface Area: 54 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 337.9±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-013  (Modified Grain method)
    Subcooled liquid VP: 8.77E-011 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):  0.3429
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.871E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -15.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.4988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9403  (months      )
   Biowin4 (Primary Survey Model) :   3.2601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1355
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3327
 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):  1.17E-008 Pa (8.77E-011 mm Hg)
  Log Koa (Koawin est  ): 20.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  9.42E+007 
   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 = 166.5293 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.771 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    :  9.743E+005
      Log Koc:  5.989 

 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 = 2.843 (BCF = 695.9)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.63E+014  hours   (1.929E+013 days)
    Half-Life from Model Lake : 5.051E+015  hours   (2.105E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       1.97e-007       1.54         1000       
   Water     7.44            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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