ChemSpider 2D Image | 7-Chloro-N-(1-ethyl-4-piperidinyl)-4-quinolinamine | C16H20ClN3

7-Chloro-N-(1-ethyl-4-piperidinyl)-4-quinolinamine

  • Molecular FormulaC16H20ClN3
  • Average mass289.803 Da
  • Monoisotopic mass289.134583 Da
  • ChemSpider ID195186

More details:

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

4-Quinolinamine, 7-chloro-N-(1-ethyl-4-piperidinyl)- [ACD/Index Name]
7-Chlor-N-(1-ethyl-4-piperidinyl)-4-chinolinamin [German] [ACD/IUPAC Name]
7-Chloro-N-(1-éthyl-4-pipéridinyl)-4-quinoléinamine [French] [ACD/IUPAC Name]
7-Chloro-N-(1-ethyl-4-piperidinyl)-4-quinolinamine [ACD/IUPAC Name]
5423-76-7 [RN]
7-chloro-n-(1-ethylpiperidin-4-yl)quinolin-4-amine

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

NSC13248 [DBID]
NSC14201 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 439.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 219.8±28.7 °C
Index of Refraction: 1.638
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 5.77
ACD/KOC (pH 7.4): 38.63
Polar Surface Area: 28 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 239.3±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-007  (Modified Grain method)
    Subcooled liquid VP: 6.96E-006 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):  178.2
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6902.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.099E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -10.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0119
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9624  (months      )
   Biowin4 (Primary Survey Model) :   2.8679  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2041
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8902
 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):  0.000928 Pa (6.96E-006 mm Hg)
  Log Koa (Koawin est  ): 14.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00323 
       Octanol/air (Koa) model:  56.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.205 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.8171 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.067E+005
      Log Koc:  5.315 

 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 = 1.920 (BCF = 83.09)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.705E+009  hours   (1.544E+008 days)
    Half-Life from Model Lake : 4.042E+010  hours   (1.684E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       1.5e-006        1.63         1000       
   Water     9.4             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.629           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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