ChemSpider 2D Image | 2-(4-Benzyl-1-piperazinyl)-1-(4-bromophenyl)ethanone | C19H21BrN2O

2-(4-Benzyl-1-piperazinyl)-1-(4-bromophenyl)ethanone

  • Molecular FormulaC19H21BrN2O
  • Average mass373.287 Da
  • Monoisotopic mass372.083710 Da
  • ChemSpider ID578327

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

2-(4-Benzyl-1-piperazinyl)-1-(4-bromophenyl)ethanone [ACD/IUPAC Name]
2-(4-Benzyl-1-pipérazinyl)-1-(4-bromophényl)éthanone [French] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperazinyl)-1-(4-bromphenyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-(4-bromophenyl)-2-[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
1-(4-bromophenyl)-2-[4-benzylpiperazinyl]ethan-1-one
156809-91-5 [RN]
2-(4-BENZYLPIPERAZIN-1-YL)-1-(4-BROMOPHENYL)ETHAN-1-ONE
2-(4-benzylpiperazin-1-yl)-1-(4-bromophenyl)ethanone
2-(4-Benzyl-piperazin-1-yl)-1-(4-bromo-phenyl)-ethanone
AC1LDCBJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2675/0113972 [DBID]
MLS000037095 [DBID]
SMR000036798 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 487.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 248.7±28.7 °C
    Index of Refraction: 1.607
    Molar Refractivity: 96.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 21.16
    ACD/KOC (pH 5.5): 156.16
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 207.93
    ACD/KOC (pH 7.4): 1534.29
    Polar Surface Area: 24 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 280.1±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-008  (Modified Grain method)
    Subcooled liquid VP: 8.26E-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):  24.71
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1393.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.499E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -10.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1839
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7282  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5623  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1370
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8076
 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):  0.00011 Pa (8.26E-007 mm Hg)
  Log Koa (Koawin est  ): 14.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0272 
       Octanol/air (Koa) model:  43.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.496 
       Mackay model           :  0.685 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.9010 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.591 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.869E+004
      Log Koc:  4.588 

 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 = 1.404 (BCF = 25.37)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.249E+009  hours   (5.202E+007 days)
    Half-Life from Model Lake : 1.362E+010  hours   (5.675E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       3.63e-006       1.31         1000       
   Water     4.26            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.12            3.89e+004    0          
     Persistence Time: 7.95e+003 hr

    Click to predict properties on the Chemicalize site


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