2-Chloropyridine C5H4ClN structure

C5H4ClN structure
Molecular Formula C5H4ClN
Average mass 113.545 Da
Density 1.2±0.1 g/cm3
Boiling Point 170.0±0.0 °C at 760 mmHg
Flash Point 65.0±0.0 °C
Molar Refractivity 29.2±0.3 cm3
Polarizability 11.6±0.5 10-24cm3
Surface Tension 39.6±3.0 dyne/cm
Molar Volume 94.6±3.0 cm3
  • 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/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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