ChemSpider 2D Image | 1-(6-Chloro-2-pyridinyl)-4-methylpiperazine | C10H14ClN3

1-(6-Chloro-2-pyridinyl)-4-methylpiperazine

  • Molecular FormulaC10H14ClN3
  • Average mass211.691 Da
  • Monoisotopic mass211.087631 Da
  • ChemSpider ID8902563

More details:

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

1-(6-Chlor-2-pyridinyl)-4-methylpiperazin [German] [ACD/IUPAC Name]
1-(6-Chloro-2-pyridinyl)-4-methylpiperazine [ACD/IUPAC Name]
1-(6-Chloro-2-pyridinyl)-4-méthylpipérazine [French] [ACD/IUPAC Name]
1-(6-chloropyridin-2-yl)-4-methylpiperazine
153976-26-2 [RN]
Piperazine, 1-(6-chloro-2-pyridinyl)-4-methyl- [ACD/Index Name]
[153976-26-2] [RN]
1-(6-Chloro-pyridin-2-yl)-4-methyl-piperazine
2-chloro-6-(4-methylpiperazino)pyridine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL337213/
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 338.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 158.6±27.9 °C
    Index of Refraction: 1.562
    Molar Refractivity: 57.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.23
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 10.78
    ACD/KOC (pH 7.4): 179.83
    Polar Surface Area: 19 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 177.9±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000371  (Modified Grain method)
    Subcooled liquid VP: 0.00209 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):  1.013e+004
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4555e+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 :   1.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -7.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1007
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8010  (months      )
   Biowin4 (Primary Survey Model) :   2.7822  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0107
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9207
 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):  0.279 Pa (0.00209 mm Hg)
  Log Koa (Koawin est  ): 9.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  0.00028 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000389 
       Mackay model           :  0.000861 
       Octanol/air (Koa) model:  0.0219 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.5641 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000625 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  655.7
      Log Koc:  2.817 

 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 = 0.727 (BCF = 5.336)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.604E+005  hours   (2.335E+004 days)
    Half-Life from Model Lake : 6.114E+006  hours   (2.548E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0105          1.98         1000       
   Water     27.3            1.44e+003    1000       
   Soil      72.6            2.88e+003    1000       
   Sediment  0.0916          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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