Diiodomethane CH2I2 structure

Flashcard maker : Lisa Currey

Molecular Formula CH2I2
Average mass 267.836 Da
Density 3.2±0.1 g/cm3
Boiling Point 182.0±0.0 °C at 760 mmHg
Flash Point 76.6±13.9 °C
Molar Refractivity 32.6±0.3 cm3
Polarizability 12.9±0.5 10-24cm3
Surface Tension 50.0±3.0 dyne/cm
Molar Volume 82.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      5-7 °C SynQuest
      5-6 °C Alfa Aesar
      5 °C Oxford University Chemical Safety Data (No longer updated) More details
      5 °C Jean-Claude Bradley Open Melting Point Dataset 15726
      6.1 °C Jean-Claude Bradley Open Melting Point Dataset 21305
      6 °C Jean-Claude Bradley Open Melting Point Dataset 14687, 6873
      5-6 °C Alfa Aesar A15457
      5-7 °C SynQuest 19838, 1100-H-02
      5-8 °C Oakwood 043330
    • Experimental Boiling Point:

      180-181 °C (Decomposes) Alfa Aesar
      181 °C Oxford University Chemical Safety Data (No longer updated) More details
      180-181 °C (Decomposes) Alfa Aesar A15457
      180-181 °C SynQuest 19838, 1100-H-02
      180-181 °C Oakwood 043330
    • Experimental LogP:

      2.299 Vitas-M STL146526
    • Experimental Flash Point:

      6 °C TCI D0610
      110 °C SynQuest 19838, 1100-H-02
      104 °C Oakwood 043330
    • Experimental Gravity:

      20 g/mL Merck Millipore 2651
      20 g/l Merck Millipore 2651, 818153
      20 g/mL SynQuest 1100-H-02
      3.322 g/mL Alfa Aesar A15457
      3.322 g/mL SynQuest 1100-H-02
      3.325 g/mL Oakwood 043330
    • Experimental Refraction Index:

      1.74 Alfa Aesar A15457
      1.74 SynQuest 19838, 1100-H-02
  • Miscellaneous
    • Appearance:

      light yellow or gold liquid with chloroform-like odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents,strong bases. Reacts violently with alkali metal salts.May discolour on exposure to light. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      SCU-MUS LD50 830 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/22-36/37/38 Alfa Aesar A15457
      26-36/37 Alfa Aesar A15457
      6.1 Alfa Aesar A15457
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A15457
      H302-H332-H315-H319-H335 Alfa Aesar A15457
      Harmful/Irritant/Light Sensitive/Harmful to aquatic life SynQuest 1100-H-02, 19838
      IRRITANT Matrix Scientific 100689
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15457
      R20/21/22,R36/37/38,R52 SynQuest 1100-H-02, 19838
      S13,S23,S24/25,S26,S33,S36/37/39,S45,S61 SynQuest 1100-H-02, 19838
      Safety glasses and adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A15457
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A15457
  • Gas Chromatography
    • Retention Index (Kovats):

      895 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 75116; 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
      903 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 75116; 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
      911 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 75116; 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
      1510.47 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 75116; 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
      1522.18 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 75116; 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
    • Retention Index (Normal Alkane):

      878 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 60 m; Column type: Capillary; CAS no: 75116; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Helmig, D.; Greenberg, J., Artifact formation from the use of potassium-iodide-based ozone traps during atmospheric sampling of trace organic gases, J. Hi. Res. Chromatogr., 18, 1995, 15-18.) NIST Spectra nist ri
      904.6 (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: 75116; 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
    • Retention Index (Linear):

      876 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 180 C; CAS no: 75116; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Helmig, D.; Greenberg, J., Artifact formation from the use of potassium-iodide-based ozone traps during atmospheric sampling of trace organic gases, J. Hi. Res. Chromatogr., 18, 1995, 15-18.) NIST Spectra nist ri

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

Density: 3.2±0.1 g/cm3
Boiling Point: 182.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 76.6±13.9 °C
Index of Refraction: 1.719
Molar Refractivity: 32.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.26
ACD/KOC (pH 5.5): 549.81
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.26
ACD/KOC (pH 7.4): 549.81
Polar Surface Area: 0 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 82.7±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) = 2.35
 Log Kow (Exper. database match) = 2.30
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 173.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): -34.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.21 (Mean VP of Antoine & Grain methods)
 MP (exp database): 6.1 deg C
 BP (exp database): 182 deg C
 VP (exp database): 1.20E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 204.1
 log Kow used: 2.30 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 833 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 966.94 mg/L
 Wat Sol (Exper. database match) = 833.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.10E-004 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 3.23E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.089E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.30 (exp database)
 Log Kaw used: -1.879 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.179
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6200
 Biowin2 (Non-Linear Model) : 0.3112
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6073 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4613 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0353
 Biowin6 (MITI Non-Linear Model): 0.0084
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8621
 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): 160 Pa (1.2 mm Hg)
 Log Koa (Koawin est ): 4.179
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.87E-008 
 Octanol/air (Koa) model: 3.71E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.77E-007 
 Mackay model : 1.5E-006 
 Octanol/air (Koa) model: 2.97E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2624 E-12 cm3/molecule-sec
 Half-Life = 40.768 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.09E-006 (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 : 1.026E-009 L/mol-sec
 Kb Half-Life at pH 8: 2.140E+007 years 
 Kb Half-Life at pH 7: 2.140E+008 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.071 (BCF = 11.78)
 log Kow used: 2.30 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000323 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 4.637 hours
 Half-Life from Model Lake : 187.8 hours (7.825 days)

 Removal In Wastewater Treatment:
 Total removal: 15.23 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.30 percent
 Total to Air: 12.84 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 12.9 978 1000 
 Water 24.4 900 1000 
 Soil 62.5 1.8e+003 1000 
 Sediment 0.143 8.1e+003 0 
 Persistence Time: 487 hr




 

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