ChemSpider 2D Image | 1-(4-Bromophenyl)-2-(1-piperazinyl)ethanone | C12H15BrN2O

1-(4-Bromophenyl)-2-(1-piperazinyl)ethanone

  • Molecular FormulaC12H15BrN2O
  • Average mass283.164 Da
  • Monoisotopic mass282.036774 Da
  • ChemSpider ID3925946

More details:

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

1-(4-Bromophenyl)-2-(1-piperazinyl)ethanone [ACD/IUPAC Name]
1-(4-Bromophényl)-2-(1-pipérazinyl)éthanone [French] [ACD/IUPAC Name]
1-(4-Bromphenyl)-2-(1-piperazinyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-(4-bromophenyl)-2-(1-piperazinyl)- [ACD/Index Name]
[109607-56-9] [RN]
1-(4-BROMOPHENYL)-2-(PIPERAZIN-1-YL)ETHAN-1-ONE
1-(4-bromophenyl)-2-(piperazin-1-yl)ethanone
1-(4-bromophenyl)-2-piperazin-1-ylethanone
109607-56-9 [RN]
4-(PIPERAZINOCARBONYLMETHYL)-1-BROMOBENZENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 401.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 196.6±27.3 °C
    Index of Refraction: 1.565
    Molar Refractivity: 67.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): -0.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.67
    Polar Surface Area: 32 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 206.7±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-006  (Modified Grain method)
    Subcooled liquid VP: 6.88E-005 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):  3696
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9496e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.303E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -9.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4578
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1846  (months      )
   Biowin4 (Primary Survey Model) :   3.0187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2639
   Biowin6 (MITI Non-Linear Model):   0.0703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2892
 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):  0.00917 Pa (6.88E-005 mm Hg)
  Log Koa (Koawin est  ): 11.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000327 
       Octanol/air (Koa) model:  0.0933 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0117 
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  0.882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.3697 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  754.6
      Log Koc:  2.878 

 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 = -0.073 (BCF = 0.8448)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.928E+008  hours   (8.034E+006 days)
    Half-Life from Model Lake : 2.103E+009  hours   (8.764E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       3.92e-005       1.43         1000       
   Water     25.4            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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