ChemSpider 2D Image | Iodocyclohexane | C6H11I

Iodocyclohexane

  • Molecular FormulaC6H11I
  • Average mass210.056 Da
  • Monoisotopic mass209.990540 Da
  • ChemSpider ID11786

More details:






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

210-957-8 [EINECS]
626-62-0 [RN]
Cyclohexane, iodo- [ACD/Index Name]
Cyclohexyl iodide
Cyclohexyliodide
Iodcyclohexan [German] [ACD/IUPAC Name]
Iodocyclohexane [ACD/IUPAC Name]
Iodocyclohexane [French] [ACD/IUPAC Name]
MFCD00003826 [MDL number]
[626-62-0] [RN]
More...

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

238244_ALDRICH [DBID]
NSC 6075 [DBID]
NSC6075 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1095 (estimated with error: 45) NIST Spectra mainlib_9743, replib_22617, replib_35249, replib_233563
      1117 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 626620; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb G AW DCMS; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices of the halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 389, 1987, 240-244., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 626620; Active phase: Apolane; Substrate: Chromosorb G AW DCMS; Data type: Kovats RI; Authors: Haken, J.K.; Vernon, F., Gas chromatography of halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 361, 1986, 57-61.) NIST Spectra nist ri
      1405 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 in; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 626620; Active phase: Carbowax 20M; Substrate: Chromosorb G AW DCMS; Data type: Kovats RI; Authors: Haken, J.K.; Vernon, F., Gas chromatography of halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 361, 1986, 57-61.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1067.4 (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: 626620; 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
      1070 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; CAS no: 626620; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb AW; Data type: Normal alkane RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri
    • Retention Index (Linear):

      1070 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 626620; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb AW; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri
      1449 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 626620; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Supelcoport; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 190.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.4 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 71.7±0.0 °C
Index of Refraction: 1.541
Molar Refractivity: 40.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 187.05
ACD/KOC (pH 5.5): 1471.91
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 187.05
ACD/KOC (pH 7.4): 1471.91
Polar Surface Area: 0 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 34.8±5.0 dyne/cm
Molar Volume: 129.5±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.884  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.6
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  204.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-003  atm-m3/mole
   Group Method:   3.70E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -0.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6475
   Biowin2 (Non-Linear Model)     :   0.5065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1983
   Biowin6 (MITI Non-Linear Model):   0.0769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2755
 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):  108 Pa (0.809 mm Hg)
  Log Koa (Koawin est  ): 4.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-008 
       Octanol/air (Koa) model:  4.36E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1E-006 
       Mackay model           :  2.22E-006 
       Octanol/air (Koa) model:  3.48E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0125 E-12 cm3/molecule-sec
      Half-Life =     1.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.61E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268
      Log Koc:  2.428 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.094E-014  L/mol-sec
  Kb Half-Life at pH 8: 2.415E+011  years  
  Kb Half-Life at pH 7: 2.415E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.273 (BCF = 187.3)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.0037 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.708  hours
    Half-Life from Model Lake :      140.2  hours   (5.84 days)

 Removal In Wastewater Treatment:
    Total removal:              66.18  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    18.06  percent
    Total to Air:               47.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.28            36.6         1000       
   Water     12.1            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  2.05            8.1e+003     0          
     Persistence Time: 674 hr




                    

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