CHLORANIL C6Cl4O2 structure

C6Cl4O2 structure
Molecular Formula C6Cl4O2
Average mass 245.875 Da
Density 1.8±0.1 g/cm3
Boiling Point 269.5±40.0 °C at 760 mmHg
Flash Point 111.7±27.9 °C
Molar Refractivity 46.3±0.4 cm3
Polarizability 18.3±0.5 10-24cm3
Surface Tension 52.9±5.0 dyne/cm
Molar Volume 136.1±5.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-30412]
    • Safety:

      20/21/22 Novochemy
      [NC-30412]
      20/21/36/37/39 Novochemy
      [NC-30412]
      36/38-50/53 Alfa Aesar A13495
      37-60-61 Alfa Aesar A13495
      9 Alfa Aesar A13495
      GHS07; GHS09 Biosynth Q-200828
      GHS07; GHS09 Novochemy
      [NC-30412]
      H304; H403 Novochemy
      [NC-30412]
      H315; H319; H410 Biosynth Q-200828
      H400-H410-H315-H319 Alfa Aesar A13495
      Harmful/Irritant/Light Sensitive SynQuest 2418-4-X1, 63110
      IRRITANT Matrix Scientific 058465
      P273; P305+P351+P338; P501 Biosynth Q-200828
      P280-P273-P305+P351+P338-P362-P321-P501a Alfa Aesar A13495
      P332+P313; P305+P351+P338 Novochemy
      [NC-30412]
      R22 Novochemy
      [NC-30412]
      Warning Alfa Aesar A13495
      Warning Biosynth Q-200828
      Warning Novochemy
      [NC-30412]
      WARNING: Irritates skin and eyes Alfa Aesar A13495
      Xi,N Abblis Chemicals AB1002157
    • Drug Status:

      experimental Microsource
      [01504212]
    • Compound Source:

      synthetic Microsource
      [01504212]
  • Gas Chromatography
    • Retention Index (Kovats):

      1692 (estimated with error: 89) NIST Spectra mainlib_233499, replib_52631, replib_162225
    • Retention Index (Normal Alkane):

      1504.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 118752; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1527.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 118752; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 269.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 111.7±27.9 °C
Index of Refraction: 1.595
Molar Refractivity: 46.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.42
ACD/KOC (pH 5.5): 372.41
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.42
ACD/KOC (pH 7.4): 372.41
Polar Surface Area: 34 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 136.1±5.0 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) = 2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 311.48 (Adapted Stein & Brown method)
 Melting Pt (deg C): 102.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.28E-006 (Modified Grain method)
 MP (exp database): 290 deg C
 Subcooled liquid VP: 0.002 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 319.3
 log Kow used: 2.22 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 250 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 113.61 mg/L
 Wat Sol (Exper. database match) = 250.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides
 Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.27E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.310E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.22 (KowWin est)
 Log Kaw used: -7.874 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.094
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1986
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9181 (months )
 Biowin4 (Primary Survey Model) : 3.0461 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2205
 Biowin6 (MITI Non-Linear Model): 0.0042
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0063
 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): 0.267 Pa (0.002 mm Hg)
 Log Koa (Koawin est ): 10.094
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.13E-005 
 Octanol/air (Koa) model: 0.00305 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000406 
 Mackay model : 0.000899 
 Octanol/air (Koa) model: 0.196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.1885 E-12 cm3/molecule-sec
 Half-Life = 9.000 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 107.995 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.007157 E-17 cm3/molecule-sec
 Half-Life = 160.119 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.000653 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10.8
 Log Koc: 1.033 

 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 = 1.006 (BCF = 10.15)
 log Kow used: 2.22 (estimated)

 Volatilization from Water:
 Henry LC: 3.27E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.808E+006 hours (1.17E+005 days)
 Half-Life from Model Lake : 3.063E+007 hours (1.276E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 2.51 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.41 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00226 205 1000 
 Water 18.8 1.44e+003 1000 
 Soil 81.1 2.88e+003 1000 
 Sediment 0.1 1.3e+004 0 
 Persistence Time: 2.11e+003 hr




 

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