ChemSpider 2D Image | 4-{[4-Methyl-2-(1-piperidinyl)-6-quinolinyl]amino}-4-oxobutanoic acid | C19H23N3O3

4-{[4-Methyl-2-(1-piperidinyl)-6-quinolinyl]amino}-4-oxobutanoic acid

  • Molecular FormulaC19H23N3O3
  • Average mass341.404 Da
  • Monoisotopic mass341.173950 Da
  • ChemSpider ID3390890

More details:






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

4-{[4-Methyl-2-(1-piperidinyl)-6-chinolinyl]amino}-4-oxobutansäure [German] [ACD/IUPAC Name]
4-{[4-Methyl-2-(1-piperidinyl)-6-quinolinyl]amino}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[4-methyl-2-(piperidin-1-yl)quinolin-6-yl]amino}-4-oxobutanoic acid
Acide 4-{[4-méthyl-2-(1-pipéridinyl)-6-quinoléinyl]amino}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[4-methyl-2-(1-piperidinyl)-6-quinolinyl]amino]-4-oxo- [ACD/Index Name]
3-{[4-METHYL-2-(PIPERIDIN-1-YL)QUINOLIN-6-YL]CARBAMOYL}PROPANOIC ACID
4-((4-Methyl-2-(piperidin-1-yl)quinolin-6-yl)amino)-4-oxobutanoic acid
4-[(4-Methyl-2-piperidin-1-ylquinolin-6-yl)amino]-4-oxobutanoic acid
685523-90-4 [RN]

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

MFCD12027143 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 666.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 357.1±31.5 °C
Index of Refraction: 1.649
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.64
ACD/KOC (pH 5.5): 16.34
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.04
Polar Surface Area: 83 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 266.0±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-012  (Modified Grain method)
    Subcooled liquid VP: 5E-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):  4.621
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2029.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.032E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -17.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7173
   Biowin2 (Non-Linear Model)     :   0.4624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1912
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9215
 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):  6.67E-008 Pa (5E-010 mm Hg)
  Log Koa (Koawin est  ): 20.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45 
       Octanol/air (Koa) model:  2.23E+008 
   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 = 229.8568 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 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    :  1.609E+004
      Log Koc:  4.206 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.672E+015  hours   (3.197E+014 days)
    Half-Life from Model Lake :  8.37E+016  hours   (3.487E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       3.01e-009       1.12         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement