ChemSpider 2D Image | 2-(2-Chloroethyl)pyridine | C7H8ClN

2-(2-Chloroethyl)pyridine

  • Molecular FormulaC7H8ClN
  • Average mass141.598 Da
  • Monoisotopic mass141.034531 Da
  • ChemSpider ID172658

More details:

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

16927-00-7 [RN]
2-(2-Chlorethyl)pyridin [German] [ACD/IUPAC Name]
2-(2-Chloroethyl)pyridine [ACD/IUPAC Name]
2-(2-Chloroéthyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-(2-chloroethyl)- [ACD/Index Name]
T6NJ B2G [WLN]
[16927-00-7] [RN]
120739-84-6 [RN]
2-(2-chloroethyl)-pyridine
2-(2-chloro-ethyl)-pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 209.4±15.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.7±3.0 kJ/mol
    Flash Point: 100.0±6.0 °C
    Index of Refraction: 1.523
    Molar Refractivity: 38.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 8.69
    ACD/KOC (pH 5.5): 149.94
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.76
    ACD/KOC (pH 7.4): 202.90
    Polar Surface Area: 13 Å2
    Polarizability: 15.4±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 126.9±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.183  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.664e+004
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12055 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-006  atm-m3/mole
   Group Method:   2.74E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.280E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -3.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4688
   Biowin2 (Non-Linear Model)     :   0.1283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2851
   Biowin6 (MITI Non-Linear Model):   0.1329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9850
 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):  22.5 Pa (0.169 mm Hg)
  Log Koa (Koawin est  ): 5.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-007 
       Octanol/air (Koa) model:  2.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.81E-006 
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  1.66E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6922 E-12 cm3/molecule-sec
      Half-Life =     6.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    75.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  190.5
      Log Koc:  2.280 

 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 = 0.915 (BCF = 8.215)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2544  hours   (106 days)
    Half-Life from Model Lake : 2.785E+004  hours   (1160 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.33            152          1000       
   Water     25.1            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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