ChemSpider 2D Image | 1-(2-bromo-5-fluorobenzoyl)piperazine | C11H12BrFN2O

1-(2-bromo-5-fluorobenzoyl)piperazine

  • Molecular FormulaC11H12BrFN2O
  • Average mass287.128 Da
  • Monoisotopic mass286.011688 Da
  • ChemSpider ID11856547

More details:

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

(2-Brom-5-fluorphenyl)(1-piperazinyl)methanon [German] [ACD/IUPAC Name]
(2-Bromo-5-fluorophenyl)(1-piperazinyl)methanone [ACD/IUPAC Name]
(2-Bromo-5-fluorophényl)(1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
1-(2-bromo-5-fluorobenzoyl)piperazine
Methanone, (2-bromo-5-fluorophenyl)-1-piperazinyl- [ACD/Index Name]
1093642-05-7 [RN]
MFCD09043892

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

Density: 1.5±0.1 g/cm3
Boiling Point: 408.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.6±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 62.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.40
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.15
Polar Surface Area: 32 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 191.0±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-006  (Modified Grain method)
    Subcooled liquid VP: 5.47E-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):  1398
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -10.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0545
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9919  (months      )
   Biowin4 (Primary Survey Model) :   3.5421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3056
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3208
 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):  0.00729 Pa (5.47E-005 mm Hg)
  Log Koa (Koawin est  ): 11.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000411 
       Octanol/air (Koa) model:  0.142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0146 
       Mackay model           :  0.0319 
       Octanol/air (Koa) model:  0.919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.1661 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1026
      Log Koc:  3.011 

 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 = 0.218 (BCF = 1.653)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.512E+009  hours   (6.301E+007 days)
    Half-Life from Model Lake :  1.65E+010  hours   (6.874E+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       6.77e-006       2.35         1000       
   Water     40.5            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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