ChemSpider 2D Image | 1-{2-[(1-Acetyl-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl)(phenyl)amino]-2-oxoethyl}-4-piperidinecarboxamide | C26H32N4O3

1-{2-[(1-Acetyl-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl)(phenyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

  • Molecular FormulaC26H32N4O3
  • Average mass448.557 Da
  • Monoisotopic mass448.247437 Da
  • ChemSpider ID11757190

More details:

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

1-{2-[(1-Acetyl-2-methyl-1,2,3,4-tetrahydro-4-chinolinyl)(phenyl)amino]-2-oxoethyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-{2-[(1-Acétyl-2-méthyl-1,2,3,4-tétrahydro-4-quinoléinyl)(phényl)amino]-2-oxoéthyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-{2-[(1-Acetyl-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl)(phenyl)amino]-2-oxoethyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-Piperidineacetamide, N-(1-acetyl-1,2,3,4-tetrahydro-2-methyl-4-quinolinyl)-4-(aminocarbonyl)-N-phenyl- [ACD/Index Name]
1-[2-(N-(1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-2-oxoethyl]piperidine-4-carboxamide
1-{[(1-Acetyl-2-methyl-1,2,3,4-tetrahydro-quinolin-4-yl)-phenyl-carbamoyl]-methyl}-piperidine-4-carboxylic acid amide
1-{2-[(1-acetyl-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)(phenyl)amino]-2-oxoethyl}piperidine-4-carboxamide
909373-98-4 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 693.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 373.1±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 127.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.55
ACD/KOC (pH 5.5): 27.60
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.77
ACD/KOC (pH 7.4): 174.35
Polar Surface Area: 87 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 367.6±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-015  (Modified Grain method)
    Subcooled liquid VP: 1.75E-012 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):  146.6
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.455E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -16.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0873
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8125  (months      )
   Biowin4 (Primary Survey Model) :   3.5337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0893
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2043
 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):  2.33E-010 Pa (1.75E-012 mm Hg)
  Log Koa (Koawin est  ): 17.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+004 
       Octanol/air (Koa) model:  2.04E+005 
   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 = 155.6522 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.825 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    :  1.09E+006
      Log Koc:  6.038 

 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 = 0.216 (BCF = 1.645)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.713E+015  hours   (1.131E+014 days)
    Half-Life from Model Lake :  2.96E+016  hours   (1.233E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.96e-006       1.65         1000       
   Water     40.5            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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