Chloroacetonitrile C2H2ClN structure

C2H2ClN structure
Molecular Formula C2H2ClN
Average mass 75.497 Da
Density 1.1±0.1 g/cm3
Boiling Point 126.5±0.0 °C at 760 mmHg
Flash Point 47.8±0.0 °C
Molar Refractivity 16.1±0.3 cm3
Polarizability 6.4±0.5 10-24cm3
Surface Tension 32.6±3.0 dyne/cm
Molar Volume 66.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but reacts with water. Combustible. Incompatible withwater, moisture, strong oxidizing agents, acids. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 220 mg kg-1, IPR-MUS LD50 100 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      1/2-45-61 Alfa Aesar A12825
      23/24/25-51/53 Alfa Aesar A12825
      45-61 Alfa Aesar A12825
      6.1 Alfa Aesar A12825
      Danger Alfa Aesar A12825
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar A12825
      H301-H311-H331-H226-H411 Alfa Aesar A12825
      P210-P301+P310-P303+P361+P353-P361-P405-P501a Alfa Aesar A12825
      Safety glasses, adequate ventilation. Work in a moisture-freeenvironment. If gloves are required, use PVA, Viton or butyl rubber. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      691 (estimated with error: 89) NIST Spectra mainlib_230381, replib_364, replib_290911
      606 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.3 m; Column type: Packed; Start T: 100 C; CAS no: 107142; Active phase: Apiezon L; Carrier gas: N2; Substrate: DCMS-treated Chromosorb W; Data type: Kovats RI; Authors: Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 21, 1968, 1125-1141.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      635.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 107142; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      661.7 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 107142; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 126.5±0.0 °C at 760 mmHg
Vapour Pressure: 11.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.4±3.0 kJ/mol
Flash Point: 47.8±0.0 °C
Index of Refraction: 1.400
Molar Refractivity: 16.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.45
ACD/KOC (pH 5.5): 45.44
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 45.44
Polar Surface Area: 24 Å2
Polarizability: 6.4±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 66.3±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) = 0.11
 Log Kow (Exper. database match) = 0.45
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 135.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): -50.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 12 (Mean VP of Antoine & Grain methods)
 MP (exp database): < 25 deg C
 BP (exp database): 126 deg C
 VP (exp database): 1.50E+01 mm Hg at 31 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.985e+004
 log Kow used: 0.45 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.2861e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.08E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.994E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.45 (exp database)
 Log Kaw used: -3.355 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.805
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9072
 Biowin2 (Non-Linear Model) : 0.9912
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7768 (weeks )
 Biowin4 (Primary Survey Model) : 3.5730 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6097
 Biowin6 (MITI Non-Linear Model): 0.5916
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8474
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.48E+003 Pa (11.1 mm Hg)
 Log Koa (Koawin est ): 3.805
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.03E-009 
 Octanol/air (Koa) model: 1.57E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.32E-008 
 Mackay model : 1.62E-007 
 Octanol/air (Koa) model: 1.25E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0674 E-12 cm3/molecule-sec
 Half-Life = 158.612 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.18E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.3
 Log Koc: 0.919 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.45 (expkow database)

 Volatilization from Water:
 Henry LC: 1.08E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 47.99 hours (2 days)
 Half-Life from Model Lake : 596.4 hours (24.85 days)

 Removal In Wastewater Treatment:
 Total removal: 2.45 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.60 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.97 3.81e+003 1000 
 Water 43.4 360 1000 
 Soil 46.5 720 1000 
 Sediment 0.0815 3.24e+003 0 
 Persistence Time: 366 hr




 

Click to predict properties on the Chemicalize site