ChemSpider 2D Image | 3-BROMO-5-(PIPERIDINE-1-CARBONYL)PYRIDINE | C11H13BrN2O

3-BROMO-5-(PIPERIDINE-1-CARBONYL)PYRIDINE

  • Molecular FormulaC11H13BrN2O
  • Average mass269.138 Da
  • Monoisotopic mass268.021118 Da
  • ChemSpider ID12107495

More details:

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

(5-Brom-3-pyridinyl)(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
(5-Bromo-3-pyridinyl)(1-piperidinyl)methanone [ACD/IUPAC Name]
(5-Bromo-3-pyridinyl)(1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
(5-Bromopyridin-3-yl)(piperidin-1-yl)methanone
342013-82-5 [RN]
3-BROMO-5-(PIPERIDINE-1-CARBONYL)PYRIDINE
Methanone, (5-bromo-3-pyridinyl)-1-piperidinyl- [ACD/Index Name]
(5-bromo-3-pyridyl)-(1-piperidyl)methanone
(5-bromopyridin-3-yl)-piperidin-1-ylmethanone
(5-Bromo-pyridin-3-yl)-piperidin-1-yl-methanone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 390.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 189.7±23.7 °C
    Index of Refraction: 1.590
    Molar Refractivity: 62.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.32
    ACD/KOC (pH 5.5): 184.99
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.32
    ACD/KOC (pH 7.4): 185.01
    Polar Surface Area: 33 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 183.9±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-006  (Modified Grain method)
    Subcooled liquid VP: 9.8E-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):  546.1
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29283 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.583E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -9.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5647
   Biowin2 (Non-Linear Model)     :   0.1919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2000  (months      )
   Biowin4 (Primary Survey Model) :   3.4926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2946
   Biowin6 (MITI Non-Linear Model):   0.1452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0229
 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):  0.0131 Pa (9.8E-005 mm Hg)
  Log Koa (Koawin est  ): 11.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00023 
       Octanol/air (Koa) model:  0.0646 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00822 
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  0.838 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7576 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1099
      Log Koc:  3.041 

 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 = 0.679 (BCF = 4.774)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.673E+008  hours   (6.972E+006 days)
    Half-Life from Model Lake : 1.825E+009  hours   (7.606E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       4.64e-005       8.93         1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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