ChemSpider 2D Image | 1-[4-(4-Benzyl-1-piperazinyl)phenyl]ethanone | C19H22N2O

1-[4-(4-Benzyl-1-piperazinyl)phenyl]ethanone

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID662904

More details:






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

1-[4-(4-Benzyl-1-piperazinyl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(4-Benzyl-1-piperazinyl)phenyl]ethanone [ACD/IUPAC Name]
1-[4-(4-Benzyl-1-pipérazinyl)phényl]éthanone [French] [ACD/IUPAC Name]
1-[4-(4-benzylpiperazin-1-yl)phenyl]ethanone
Ethanone, 1-[4-[4-(phenylmethyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
[163733-55-9]
1-(4-(4-Benzylpiperazin-1-yl)phenyl)ethanone
1-[4-(4-benzylpiperazin-1-yl)phenyl]ethan-1-one
1-[4-(4-Benzyl-piperazin-1-yl)-phenyl]-ethanone
1-[4-[4-(benzylpiperazinyl)phenyl]ethanone
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 458.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 197.7±21.1 °C
Index of Refraction: 1.595
Molar Refractivity: 89.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 30.95
ACD/KOC (pH 5.5): 280.12
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 110.62
ACD/KOC (pH 7.4): 1001.05
Polar Surface Area: 24 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 262.6±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-007  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  278.5
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1359.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.615E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -9.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3318
   Biowin2 (Non-Linear Model)     :   0.0138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0385  (months      )
   Biowin4 (Primary Survey Model) :   2.8297  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1180
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9132
 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):  0.000625 Pa (4.69E-006 mm Hg)
  Log Koa (Koawin est  ): 12.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0048 
       Octanol/air (Koa) model:  2.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.148 
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.9674 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4763
      Log Koc:  3.678 

 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 = 0.881 (BCF = 7.598)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.752E+008  hours   (1.147E+007 days)
    Half-Life from Model Lake : 3.002E+009  hours   (1.251E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       2.21e-005       1            1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.355           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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