Chloroiodomethane CH2ClI structure

Flashcard maker : Jazzlyn Sampson

CH2ClI structure
Molecular Formula CH2ClI
Average mass 176.384 Da
Density 2.3┬▒0.1 g/cm3
Boiling Point 102.2┬▒8.0 °C at 760 mmHg
Flash Point 15.6┬▒18.4 °C
Molar Refractivity 24.5┬▒0.3 cm3
Polarizability 9.7┬▒0.5 10-24cm3
Surface Tension 36.0┬▒3.0 dyne/cm
Molar Volume 75.3┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      108-109 ┬░C Alfa Aesar
      108-109 ┬░C Alfa Aesar A11032
      108-109 ┬░C SynQuest 52329, 1100-L-02
      108-109 ┬░C LabNetwork LN00182807
    • Experimental Flash Point:

      108-109 ┬░C LabNetwork LN00182807
    • Experimental Gravity:

      20 g/mL Merck Millipore 4684
      20 g/l Merck Millipore 4684, 843934
      25 g/mL SynQuest 1100-L-02
      2.416 g/mL Alfa Aesar A11032
      2.422 g/mL SynQuest 1100-L-02
    • Experimental Refraction Index:

      1.5822 Alfa Aesar A11032
      1.582 SynQuest 52329, 1100-L-02
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-37990]
    • Safety:

      20/21/22 Novochemy
      [NC-37990]
      20/21/22-36/37/38 Alfa Aesar A11032
      20/21/36/37/39 Novochemy
      [NC-37990]
      23-26-36/37 Alfa Aesar A11032
      6.1 Alfa Aesar A11032
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A11032
      GHS07; GHS09 Novochemy
      [NC-37990]
      H302-H312-H332-H315-H319-H335 Alfa Aesar A11032
      H332; H403 Novochemy
      [NC-37990]
      IRRITANT Matrix Scientific 084159
      Irritant/Light Sensitive SynQuest 1100-L-02, 52329
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11032
      P332+P313; P305+P351+P338 Novochemy
      [NC-37990]
      R20/21/22,R36/37/38 SynQuest 1100-L-02, 52329
      S23,S26,S36/37 SynQuest 1100-L-02, 52329
      Warning Alfa Aesar A11032
      Warning Novochemy
      [NC-37990]
      Xn Novochemy
      [NC-37990]
  • Gas Chromatography
    • Retention Index (Kovats):

      704 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 593715; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      712 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 593715; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      718 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 593715; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      1212.53 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 593715; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      1224.48 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 593715; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      1231.23 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 593715; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri

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

Density: 2.3┬▒0.1 g/cm3
Boiling Point: 102.2┬▒8.0 °C at 760 mmHg
Vapour Pressure: 39.3┬▒0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.7┬▒3.0 kJ/mol
Flash Point: 15.6┬▒18.4 °C
Index of Refraction: 1.565
Molar Refractivity: 24.5┬▒0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.42
ACD/KOC (pH 5.5): 186.29
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.42
ACD/KOC (pH 7.4): 186.29
Polar Surface Area: 0 Å2
Polarizability: 9.7┬▒0.5 10-24cm3
Surface Tension: 36.0┬▒3.0 dyne/cm
Molar Volume: 75.3┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 128.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): -61.34 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 25.4 (Mean VP of Antoine & Grain methods)
 BP (exp database): 109 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1523
 log Kow used: 1.84 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3927.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.94E-003 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 8.71E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.871E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.84 (KowWin est)
 Log Kaw used: -1.448 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.288
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5522
 Biowin2 (Non-Linear Model) : 0.2061
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6362 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4926 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2379
 Biowin6 (MITI Non-Linear Model): 0.0586
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8474
 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): 3.19E+003 Pa (23.9 mm Hg)
 Log Koa (Koawin est ): 3.288
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.41E-010 
 Octanol/air (Koa) model: 4.76E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.4E-008 
 Mackay model : 7.53E-008 
 Octanol/air (Koa) model: 3.81E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.1881 E-12 cm3/molecule-sec
 Half-Life = 56.861 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.47E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.74
 Log Koc: 1.376 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.476E-008 L/mol-sec
 Kb Half-Life at pH 8: 8.871E+005 years 
 Kb Half-Life at pH 7: 8.871E+006 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.721 (BCF = 5.255)
 log Kow used: 1.84 (estimated)

 Volatilization from Water:
 Henry LC: 0.000871 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.248 hours
 Half-Life from Model Lake : 135.9 hours (5.662 days)

 Removal In Wastewater Treatment:
 Total removal: 28.38 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.59 percent
 Total to Air: 26.71 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 30.2 1.36e+003 1000 
 Water 38.6 900 1000 
 Soil 31.1 1.8e+003 1000 
 Sediment 0.126 8.1e+003 0 
 Persistence Time: 252 hr




 

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