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

(2-Bromophenyl)(4-methyl-1-piperazinyl)methanone

  • Molecular FormulaC12H15BrN2O
  • Average mass283.164 Da
  • Monoisotopic mass282.036774 Da
  • ChemSpider ID581978

More details:

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

(2-Bromophenyl)(4-methyl-1-piperazinyl)methanone [ACD/IUPAC Name]
(2-Bromophényl)(4-méthyl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
(2-bromophenyl)(4-methylpiperazin-1-yl)methanone
(2-Bromo-phenyl)-(4-methyl-piperazin-1-yl)-methanone
(2-Bromphenyl)(4-methyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
331845-66-0 [RN]
Methanone, (2-bromophenyl)(4-methyl-1-piperazinyl)- [ACD/Index Name]
(2-bromophenyl)-(4-methylpiperazin-1-yl)methanone
[331845-66-0] [RN]
1-(2-bromobenzoyl)-4-methylpiperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00622871 [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: 387.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 187.9±26.5 °C
    Index of Refraction: 1.585
    Molar Refractivity: 67.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.70
    ACD/LogD (pH 5.5): 0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.00
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.58
    ACD/KOC (pH 7.4): 127.91
    Polar Surface Area: 24 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 201.8±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-006  (Modified Grain method)
    Subcooled liquid VP: 6.27E-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):  1442
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -10.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5073
   Biowin2 (Non-Linear Model)     :   0.0978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1284  (months      )
   Biowin4 (Primary Survey Model) :   3.2031  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1905
   Biowin6 (MITI Non-Linear Model):   0.0657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7480
 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):  0.00836 Pa (6.27E-005 mm Hg)
  Log Koa (Koawin est  ): 11.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000359 
       Octanol/air (Koa) model:  0.0774 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.0279 
       Octanol/air (Koa) model:  0.861 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.1721 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  770.7
      Log Koc:  2.887 

 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 = 0.226 (BCF = 1.684)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.01E+008  hours   (3.337E+007 days)
    Half-Life from Model Lake : 8.738E+009  hours   (3.641E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.26e-005       2.25         1000       
   Water     40.4            1.44e+003    1000       
   Soil      59.5            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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