ChemSpider 2D Image | 4-Propionyl-4-(4-chlorophenyl)-1-(3-dimethylaminopropyl)piperidine | C19H29ClN2O

4-Propionyl-4-(4-chlorophenyl)-1-(3-dimethylaminopropyl)piperidine

  • Molecular FormulaC19H29ClN2O
  • Average mass336.899 Da
  • Monoisotopic mass336.196838 Da
  • ChemSpider ID149162

More details:

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

1-[4-(4-Chlorophenyl)-1-[3-(dimethylamino)propyl]-4-piperidinyl]-1-propanone
1-{4-(4-Chlorophenyl)-1-[3-(dimethylamino)propyl]-4-piperidinyl}-1-propanone [ACD/IUPAC Name]
1-{4-(4-Chlorophényl)-1-[3-(diméthylamino)propyl]-4-pipéridinyl}-1-propanone [French] [ACD/IUPAC Name]
1-{4-(4-Chlorphenyl)-1-[3-(dimethylamino)propyl]-4-piperidinyl}-1-propanon [German] [ACD/IUPAC Name]
1-Propanone, 1-(4-(4-chlorophenyl)-1-(3-(dimethylamino)propyl)-4-piperidinyl)-
1-Propanone, 1-[4-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-piperidinyl]- [ACD/Index Name]
42137-91-7 [RN]
4-Propionyl-4-(4-chlorophenyl)-1-(3-dimethylaminopropyl)piperidine
1-(4-(4-Chlorophenyl)-1-(3-(dimethylamino)propyl)piperidin-4-yl)propan-1-one
4-PROPIONYL-4-(4-CHLOROPHENYL)-1-(3-DIMETHYLAMINOPROPYL)PIPERIDINE (NON-STEROIDAL ANTI-INFLAMMATORY AGENT)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 436.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.5±28.7 °C
Index of Refraction: 1.527
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): -0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.90
Polar Surface Area: 24 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 314.2±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-007  (Modified Grain method)
    Subcooled liquid VP: 7.19E-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):  126.2
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  689.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.212E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -10.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1829
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5038  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4447  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0424
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4385
 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):  0.000959 Pa (7.19E-006 mm Hg)
  Log Koa (Koawin est  ): 13.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  6.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.2 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.5160 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.926E+004
      Log Koc:  4.466 

 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 = 1.805 (BCF = 63.75)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.106E+008  hours   (2.544E+007 days)
    Half-Life from Model Lake : 6.661E+009  hours   (2.775E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       3.83e-006       1.35         1000       
   Water     5.57            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.303           3.89e+004    0          
     Persistence Time: 7.13e+003 hr

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