ChemSpider 2D Image | 3-Chloropyridine | C5H4ClN

3-Chloropyridine

  • Molecular FormulaC5H4ClN
  • Average mass113.545 Da
  • Monoisotopic mass113.003227 Da
  • ChemSpider ID11784

More details:






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

3-Chloropyridine [ACD/IUPAC Name]
1M13HUC1P4
210-955-7 [EINECS]
3-Chloropyridine [French] [ACD/IUPAC Name]
3-Chlorpyridin [German] [ACD/IUPAC Name]
626-60-8 [RN]
MFCD00006375 [MDL number]
Pyridine, 3-chloro- [ACD/Index Name]
US6125000
[626-60-8]
More...

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

BRN 0105744 [DBID]
C70002_ALDRICH [DBID]
CCRIS 1715 [DBID]
NSC 60200 [DBID]
NSC60200 [DBID]
ZINC00404335 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10/22/1934 Alfa Aesar B24316
      10/22/1934 12:00:00 AM Alfa Aesar B24316
      10-22-34 Alfa Aesar B24316
      26-36/37/39-45 Alfa Aesar B24316
      3 Alfa Aesar B24316
      Danger Alfa Aesar B24316
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar B24316
      Flammable/Corrosive/Harmful/Store under Argon SynQuest 3H32-5-X8, 59928
      Flammable/corrosive/Store under Argon SynQuest 3H32-5-X8
      GHS07 Biosynth W-104970
      H302; H312; H332 Biosynth W-104970
      H314-H226-H302 Alfa Aesar B24316
      P280 Biosynth W-104970
      P280-P303+P361+P353-P305+P351+P338-P310 Alfa Aesar B24316
      R10,R20/21/22,R34,R41 SynQuest 3H32-5-X8
      S13,S23,S24/25,S26,S33,S36/37/39,S45 SynQuest 3H32-5-X8
      Warning Biosynth W-104970
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar B24316
  • Gas Chromatography
    • Retention Index (Kovats):

      854 (estimated with error: 89) NIST Spectra mainlib_291977, replib_233912, replib_1732
      890 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 130 C; CAS no: 626608; 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
      884.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 626608; Active phase: C78, Branched paraffin; Carrier gas: He; Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242.) NIST Spectra nist ri
      885 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 626608; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
      887 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.7 m; Column type: Packed; Start T: 130 C; CAS no: 626608; Active phase: Apolane; Data type: Kovats RI; Authors: Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 555, 1991, 191-204.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      890 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 626608; 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
    • Retention Index (Linear):

      861.1 (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: 626608; 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: 143.1±13.0 °C at 760 mmHg
Vapour Pressure: 6.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.5±3.0 kJ/mol
Flash Point: 49.7±5.4 °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: 1.57
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.52
ACD/KOC (pH 5.5): 161.23
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.55
ACD/KOC (pH 7.4): 161.67
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) =  1.33
       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):  4.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  148 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7740
       log Kow used: 1.33 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72230 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-006  atm-m3/mole
   Group Method:   5.11E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.493E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (exp database)
  Log Kaw used:  -3.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.001
      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):  537 Pa (4.03 mm Hg)
  Log Koa (Koawin est  ): 5.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E-009 
       Octanol/air (Koa) model:  2.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-007 
       Mackay model           :  4.47E-007 
       Octanol/air (Koa) model:  1.97E-006 

 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): 3.24E-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 = 0.324 (BCF = 2.109)
       log Kow used: 1.33 (expkow database)

 Volatilization from Water:
    Henry LC:  5.11E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      123.2  hours   (5.132 days)
    Half-Life from Model Lake :       1433  hours   (59.71 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.06            986          1000       
   Water     42.9            900          1000       
   Soil      51.9            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 666 hr




                    

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