ChemSpider 2D Image | Chloroiodomethane | CH2ClI

Chloroiodomethane

  • Molecular FormulaCH2ClI
  • Average mass176.384 Da
  • Monoisotopic mass175.888962 Da
  • ChemSpider ID11154

More details:






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

Chlor(iod)methan [German] [ACD/IUPAC Name]
Chloro(iodo)methane [ACD/IUPAC Name]
Chloro(iodo)méthane [French] [ACD/IUPAC Name]
Chloroiodomethane
Methane, chloroiodo- [ACD/Index Name]
[593-71-5]
118081-34-8 [RN]
129933-14-8 [RN]
209-804-8 [EINECS]
593-71-5 [RN]
More...

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

242861_ALDRICH [DBID]
24920_FLUKA [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • 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 Agency’s 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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