ChemSpider 2D Image | 1,2-Diiodoethane | C2H4I2

1,2-Diiodoethane

  • Molecular FormulaC2H4I2
  • Average mass281.862 Da
  • Monoisotopic mass281.840210 Da
  • ChemSpider ID11723

More details:






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

1,2-Diiodethan [German] [ACD/IUPAC Name]
1,2-Diiodoethane [ACD/IUPAC Name] [Wiki]
1,2-Diiodoéthane [French] [ACD/IUPAC Name]
624-73-7 [RN]
Ethane, 1,2-diiodo- [ACD/Index Name]
Ethylene diiodide
"1,2-DIIODOETHANE"|"1,2-DIIODOETHANE"
[624-73-7]
1,2-Diiodo ethane
210-859-5 [EINECS]
More...

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

03890_FLUKA [DBID]
D122807_ALDRICH [DBID]
e2 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      dark brown crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but may discolour on exposure to light. Incompatible withstrong bases, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar L03019
      36/37/38 Alfa Aesar L03019
      GHS07 Biosynth J-200032
      H315; H319; H335 Biosynth J-200032
      H315-H319-H335 Alfa Aesar L03019
      IRRITANT Alfa Aesar L03019
      Irritant/Air Sensitive/Light Sensitive/Store under Argon/Keep Cold SynQuest 1100-H-Y0, 71863
      P261; P305+P351+P338 Biosynth J-200032
      P280g-P305+P351+P338 Alfa Aesar L03019
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L03019
      Warning Biosynth J-200032
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L03019
  • Gas Chromatography
    • Retention Index (Kovats):

      1049 (estimated with error: 45) NIST Spectra mainlib_231098, replib_90832
      1002 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 624737; 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
      1015 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 624737; 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
      984 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 624737; 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
    • Retention Index (Normal Alkane):

      1008.8 (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: 624737; 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: 2.8±0.1 g/cm3
Boiling Point: 206.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 100.9±13.9 °C
Index of Refraction: 1.675
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.17
ACD/KOC (pH 5.5): 676.75
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.17
ACD/KOC (pH 7.4): 676.75
Polar Surface Area: 0 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 99.2±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) =  2.84
    Log Kow (Exper. database match) =  2.71
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.133  (Modified Grain method)
    MP  (exp database):  83 deg C
    BP  (exp database):  200 deg C
    Subcooled liquid VP: 0.476 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):  75.81
       log Kow used: 2.71 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  170 mg/L (25 deg C)
        Exper. Ref:  WAKITA,K ET AL (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  295.5 mg/L
    Wat Sol (Exper. database match) =  170.00
       Exper. Ref:  WAKITA,K ET AL (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-004  atm-m3/mole
   Group Method:   1.28E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.506E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (exp database)
  Log Kaw used:  -1.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6134
   Biowin2 (Non-Linear Model)     :   0.2702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0276
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8881
 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):  63.5 Pa (0.476 mm Hg)
  Log Koa (Koawin est  ): 4.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-008 
       Octanol/air (Koa) model:  5.65E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.71E-006 
       Mackay model           :  3.78E-006 
       Octanol/air (Koa) model:  4.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4554 E-12 cm3/molecule-sec
      Half-Life =    23.486 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.74E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.619E-006  L/mol-sec
  Kb Half-Life at pH 8:    4754.796  years  
  Kb Half-Life at pH 7: 4.755E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.387 (BCF = 24.36)
       log Kow used: 2.71 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000128 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.392  hours
    Half-Life from Model Lake :      243.2  hours   (10.13 days)

 Removal In Wastewater Treatment:
    Total removal:               9.63  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.60  percent
    Total to Air:                5.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.55            564          1000       
   Water     17.7            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  0.217           8.1e+003     0          
     Persistence Time: 812 hr




                    

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