ChemSpider 2D Image | 2-Chloropyridine | C5H4ClN

2-Chloropyridine

  • Molecular FormulaC5H4ClN
  • Average mass113.545 Da
  • Monoisotopic mass113.003227 Da
  • ChemSpider ID7689

More details:






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

2-Chloropyridine [ACD/IUPAC Name]
109-09-1 [RN]
203-646-3 [EINECS]
2-Chloropyridine [French] [ACD/IUPAC Name]
2-Chlorpyridin [German] [ACD/IUPAC Name]
8HMD45AYEJ
Pyridine, 2-chloro- [ACD/Index Name]
T6NJ BG [WLN]
α-Chloropyridine
More...

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

26280_FLUKA [DBID]
AI3-19231 [DBID]
C69802_ALDRICH [DBID]
CCRIS 1724 [DBID]
MFCD00006228 [DBID]
NCGC00091425-01 [DBID]
NSC 4649 [DBID]
NSC4649 [DBID]
UN2822 [DBID]
ZINC00404334 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      23/24/25-37/38-41-50 Alfa Aesar A14866
      26-36/37/39-45-61 Alfa Aesar A14866
      6.1 Alfa Aesar A14866
      Danger Alfa Aesar A14866
      Danger Biosynth W-108706
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A14866
      GHS06 Biosynth W-108706
      H301; H331; H310; H315; H319; H335 Biosynth W-108706
      H301-H310-H330-H318-H400-H315-H335 Alfa Aesar A14866
      IRRITANT Matrix Scientific 097468
      P261; P280; P301+P310; P302+P350; P305+P351+P338; P310 Biosynth W-108706
      P280-P273-P303+P361+P353-P304+P340-P305+P351+P338-P320 Alfa Aesar A14866
      R25,R26/27,R36/37/38 SynQuest 3H32-5-K6, 68348
      S13,S23,S24/25,S26,S27,S33,S36/37/39,S45 SynQuest 3H32-5-K6, 68348
      Toxic SynQuest 3H32-5-K6
      Toxic/Flammable/Irritant SynQuest 3H32-5-K6, 68348
  • Gas Chromatography
    • Retention Index (Kovats):

      854 (estimated with error: 89) NIST Spectra mainlib_291268, replib_154783, replib_230392
      870 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 130 C; CAS no: 109091; Active phase: OV-101; Carrier gas: Ar; Substrate: Chromosorb W HP; Data type: Kovats RI; Authors: Osmialowski, K.; Halkiewicz, J.; Radecki, A.; Kaliszan, R., Quantum chemical parameters in correlation analysis of gas-liquid chromatographic retention indices of amines, J. Chromatogr., 346, 1985, 53-60.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      870 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 109091; Active phase: OV-101; Data type: Normal alkane RI; Authors: Qi, Y.; Yang, J.; Xu, L., correlation analysis of the structures and gas liquid chromatographic retention indices of amines, Chin. J. Anal. Chem., 28(2), 2000, 223-227.) NIST Spectra nist ri
      895 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 109091; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
    • Retention Index (Linear):

      900 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 109091; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 170.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.0±3.0 kJ/mol
Flash Point: 65.0±0.0 °C
Index of Refraction: 1.530
Molar Refractivity: 29.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.79
ACD/KOC (pH 5.5): 137.09
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.79
ACD/KOC (pH 7.4): 137.09
Polar Surface Area: 13 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 94.6±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) =  1.45
    Log Kow (Exper. database match) =  1.22
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -46.5 deg C
    BP  (exp database):  170 deg C
    VP  (exp database):  2.18E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9609
       log Kow used: 1.22 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+004 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20637 mg/L
    Wat Sol (Exper. database match) =  20000.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-004  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.63E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.426E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (exp database)
  Log Kaw used:  -3.176  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3565
   Biowin2 (Non-Linear Model)     :   0.0947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3799
   Biowin6 (MITI Non-Linear Model):   0.2787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6932
 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):  291 Pa (2.18 mm Hg)
  Log Koa (Koawin est  ): 4.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-008 
       Octanol/air (Koa) model:  6.11E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.73E-007 
       Mackay model           :  8.26E-007 
       Octanol/air (Koa) model:  4.89E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2603 E-12 cm3/molecule-sec
      Half-Life =    41.094 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.99E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.46
      Log Koc:  1.728 

 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 = 0.239 (BCF = 1.735)
       log Kow used: 1.22 (expkow database)

 Volatilization from Water:
    Henry LC:  1.63E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      39.36  hours   (1.64 days)
    Half-Life from Model Lake :      518.8  hours   (21.62 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.64            986          1000       
   Water     44.5            900          1000       
   Soil      48.8            1.8e+003     1000       
   Sediment  0.0995          8.1e+003     0          
     Persistence Time: 593 hr




                    

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