ChemSpider 2D Image | 2,3-dichloro-5-(piperidin-1-ylcarbonyl)pyridine | C11H12Cl2N2O

2,3-dichloro-5-(piperidin-1-ylcarbonyl)pyridine

  • Molecular FormulaC11H12Cl2N2O
  • Average mass259.132 Da
  • Monoisotopic mass258.032654 Da
  • ChemSpider ID16814641

More details:

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

(5,6-Dichlor-3-pyridinyl)(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
(5,6-Dichloro-3-pyridinyl)(1-piperidinyl)methanone [ACD/IUPAC Name]
(5,6-Dichloro-3-pyridinyl)(1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
(5,6-dichloropyridin-3-yl)(piperidin-1-yl)methanone
2,3-dichloro-5-(piperidin-1-ylcarbonyl)pyridine
Methanone, (5,6-dichloro-3-pyridinyl)-1-piperidinyl- [ACD/Index Name]
MFCD09806137 [MDL number]
2,3-dichloro-5-(piperidine-1-carbonyl)pyridine
577967-83-0 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 419.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.4±28.7 °C
Index of Refraction: 1.584
Molar Refractivity: 64.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.58
ACD/KOC (pH 5.5): 448.71
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.58
ACD/KOC (pH 7.4): 448.71
Polar Surface Area: 33 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 191.7±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-006  (Modified Grain method)
    Subcooled liquid VP: 6.79E-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):  283.7
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1961.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.476E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -7.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3149
   Biowin2 (Non-Linear Model)     :   0.0254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9449  (months      )
   Biowin4 (Primary Survey Model) :   3.3299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1618
   Biowin6 (MITI Non-Linear Model):   0.0281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6862
 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):  0.00905 Pa (6.79E-005 mm Hg)
  Log Koa (Koawin est  ): 9.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000331 
       Octanol/air (Koa) model:  0.00186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0118 
       Mackay model           :  0.0258 
       Octanol/air (Koa) model:  0.13 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6915 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1818
      Log Koc:  3.259 

 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 = 0.986 (BCF = 9.686)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.889E+006  hours   (7.87E+004 days)
    Half-Life from Model Lake :  2.06E+007  hours   (8.585E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.00328         8.95         1000       
   Water     19.4            1.44e+003    1000       
   Soil      80.5            2.88e+003    1000       
   Sediment  0.0988          1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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