ChemSpider 2D Image | 1-{2-[2-(1-Azepanyl)ethyl]-1-piperidinyl}-2-(4-chlorophenyl)ethanone | C21H31ClN2O

1-{2-[2-(1-Azepanyl)ethyl]-1-piperidinyl}-2-(4-chlorophenyl)ethanone

  • Molecular FormulaC21H31ClN2O
  • Average mass362.937 Da
  • Monoisotopic mass362.212494 Da
  • ChemSpider ID20309084

More details:






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

1-{2-[2-(1-Azepanyl)ethyl]-1-piperidinyl}-2-(4-chlorophenyl)ethanone [ACD/IUPAC Name]
1-{2-[2-(1-Azépanyl)éthyl]-1-pipéridinyl}-2-(4-chlorophényl)éthanone [French] [ACD/IUPAC Name]
1-{2-[2-(1-Azepanyl)ethyl]-1-piperidinyl}-2-(4-chlorphenyl)ethanon [German] [ACD/IUPAC Name]
1-{2-[2-(azepan-1-yl)ethyl]piperidin-1-yl}-2-(4-chlorophenyl)ethanone
Ethanone, 2-(4-chlorophenyl)-1-[2-[2-(hexahydro-1H-azepin-1-yl)ethyl]-1-piperidinyl]- [ACD/Index Name]
1-[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone
1-{2-[2-(azepan-1-yl)ethyl]piperidin-1-yl}-2-(4-chlorophenyl)ethan-1-one
1021279-61-7 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 511.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 263.0±24.6 °C
Index of Refraction: 1.541
Molar Refractivity: 103.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 6.53
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 12.09
ACD/KOC (pH 7.4): 49.77
Polar Surface Area: 24 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 330.3±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-009  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  0.1893
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.133E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -9.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4519
   Biowin2 (Non-Linear Model)     :   0.0425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8066  (months      )
   Biowin4 (Primary Survey Model) :   3.0077  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0339
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8211
 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):  3.25E-005 Pa (2.44E-007 mm Hg)
  Log Koa (Koawin est  ): 14.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0922 
       Octanol/air (Koa) model:  239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.769 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.4718 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.886E+005
      Log Koc:  5.689 

 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 = 3.300 (BCF = 1996)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.803E+008  hours   (1.168E+007 days)
    Half-Life from Model Lake : 3.057E+009  hours   (1.274E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       8.07e-005       1.79         1000       
   Water     5.34            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  25              1.3e+004     0          
     Persistence Time: 3.77e+003 hr




                    

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