ChemSpider 2D Image | 1-[3-(4-Butyl-1-piperidinyl)propyl]-3,4-dihydro-2(1H)-quinolinone | C21H32N2O

1-[3-(4-Butyl-1-piperidinyl)propyl]-3,4-dihydro-2(1H)-quinolinone

  • Molecular FormulaC21H32N2O
  • Average mass328.492 Da
  • Monoisotopic mass328.251465 Da
  • ChemSpider ID8412246

More details:






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

1-[3-(4-Butyl-1-piperidinyl)propyl]-3,4-dihydro-2(1H)-quinolinone [ACD/IUPAC Name]
1-[3-(4-Butyl-1-piperidinyl)propyl]-3,4-dihydro-2(1H)-chinolinon [German] [ACD/IUPAC Name]
1-[3-(4-Butyl-1-pipéridinyl)propyl]-3,4-dihydro-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
2(1H)-Quinolinone, 1-[3-(4-butyl-1-piperidinyl)propyl]-3,4-dihydro- [ACD/Index Name]
77-LH-28-1 [Wiki]
1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one

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

Density: 1.0±0.1 g/cm3
Boiling Point: 515.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 220.0±22.5 °C
Index of Refraction: 1.529
Molar Refractivity: 99.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 2.30
ACD/KOC (pH 5.5): 8.72
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 30.58
ACD/KOC (pH 7.4): 116.06
Polar Surface Area: 24 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 322.0±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-009  (Modified Grain method)
    Subcooled liquid VP: 3.25E-007 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):  0.6613
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.699E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -8.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7591
   Biowin2 (Non-Linear Model)     :   0.7744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3877  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1618
   Biowin6 (MITI Non-Linear Model):   0.0519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1121
 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):  4.33E-005 Pa (3.25E-007 mm Hg)
  Log Koa (Koawin est  ): 12.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0692 
       Octanol/air (Koa) model:  2.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.714 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.3851 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.302E+004
      Log Koc:  4.799 

 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 = 2.997 (BCF = 993.8)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.17E+006  hours   (2.571E+005 days)
    Half-Life from Model Lake :  6.73E+007  hours   (2.804E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.00462         1.91         1000       
   Water     9.31            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  13.7            8.1e+003     0          
     Persistence Time: 2.03e+003 hr




                    

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