ChemSpider 2D Image | Piperazine, 1-(4-acetylphenyl)-4-(1-benzyl-4-piperidyl)- | C24H31N3O

Piperazine, 1-(4-acetylphenyl)-4-(1-benzyl-4-piperidyl)-

  • Molecular FormulaC24H31N3O
  • Average mass377.522 Da
  • Monoisotopic mass377.246704 Da
  • ChemSpider ID489471

More details:

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

1-{4-[4-(1-Benzyl-4-piperidinyl)-1-piperazinyl]phenyl}ethanon [German] [ACD/IUPAC Name]
1-{4-[4-(1-Benzyl-4-piperidinyl)-1-piperazinyl]phenyl}ethanone [ACD/IUPAC Name]
1-{4-[4-(1-Benzyl-4-pipéridinyl)-1-pipérazinyl]phényl}éthanone [French] [ACD/IUPAC Name]
1-{4-[4-(1-BENZYLPIPERIDIN-4-YL)PIPERAZIN-1-YL]PHENYL}ETHAN-1-ONE
1-{4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]phenyl}ethanone
331978-89-3 [RN]
Ethanone, 1-[4-[4-[1-(phenylmethyl)-4-piperidinyl]-1-piperazinyl]phenyl]- [ACD/Index Name]
Piperazine, 1-(4-acetylphenyl)-4-(1-benzyl-4-piperidyl)-
1-(4-(4-(1-Benzylpiperidin-4-yl)piperazin-1-yl)phenyl)ethanone
1-(4-[4-(1-Benzyl-4-piperidinyl)-1-piperazinyl]phenyl)ethanone
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 534.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 221.0±22.5 °C
Index of Refraction: 1.598
Molar Refractivity: 113.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.38
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 18.46
ACD/KOC (pH 7.4): 138.36
Polar Surface Area: 27 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 333.8±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-010  (Modified Grain method)
    Subcooled liquid VP: 5.86E-008 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):  33.59
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2259.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.037E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -13.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0870
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6000  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4217  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3588
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.4286
 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):  7.81E-006 Pa (5.86E-008 mm Hg)
  Log Koa (Koawin est  ): 16.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.384 
       Octanol/air (Koa) model:  1.4E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 373.4573 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.621 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.63E+004
      Log Koc:  4.883 

 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 = 1.261 (BCF = 18.23)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.083E+011  hours   (2.535E+010 days)
    Half-Life from Model Lake : 6.636E+012  hours   (2.765E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       7.09e-008       0.687        1000       
   Water     4.53            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.728           3.89e+004    0          
     Persistence Time: 7.76e+003 hr

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