ChemSpider 2D Image | 1-Iodododecane | C12H25I

1-Iodododecane

  • Molecular FormulaC12H25I
  • Average mass296.231 Da
  • Monoisotopic mass296.100098 Da
  • ChemSpider ID19108

More details:

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

1-Ioddodecan [German] [ACD/IUPAC Name]
1-Iodododecane [ACD/IUPAC Name]
1-Iodododécane [French] [ACD/IUPAC Name]
224-293-1 [EINECS]
4292-19-7 [RN]
Dodecane, 1-iodo- [ACD/Index Name]
Dodecyl iodide
[4292-19-7] [RN]
1-Iodododecane, stab. with copper chip
1-Iodododecane|N-Dodecyl iodide|N-Iodododecane
More...

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

MFCD00001088 [DBID]
238260_ALDRICH [DBID]
NSC 9285 [DBID]
NSC9285 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar A11909
      36/37/38 Alfa Aesar A11909
      H315-H319-H335 Alfa Aesar A11909
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11909
      Warning Alfa Aesar A11909
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11909
  • Gas Chromatography

    • Retention Index (Kovats):

      1628 (estimated with error: 45) NIST Spectra mainlib_163851, replib_73393

    • Retention Index (Normal Alkane):

      1635 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 4292197; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 22(3-4), 2008, 186-194.) NIST Spectra nist ri

    • Retention Index (Linear):

      1644 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 4292197; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1922 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 4292197; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1926 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>5C/min=>220(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 4292197; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1953 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 4292197; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 298.8±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 113.5±10.7 °C
Index of Refraction: 1.487
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.34
ACD/LogD (pH 5.5): 6.67
ACD/BCF (pH 5.5): 69037.66
ACD/KOC (pH 5.5): 101250.76
ACD/LogD (pH 7.4): 6.67
ACD/BCF (pH 7.4): 69037.66
ACD/KOC (pH 7.4): 101250.76
Polar Surface Area: 0 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 245.4±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) =  6.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00392  (Modified Grain method)
    MP  (exp database):  0.3 deg C
    BP  (exp database):  298.2 deg C
    VP  (exp database):  1.40E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01377
       log Kow used: 6.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-001  atm-m3/mole
   Group Method:   2.34E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.99  (KowWin est)
  Log Kaw used:  0.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7149
   Biowin2 (Non-Linear Model)     :   0.6561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8429  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3748
   Biowin6 (MITI Non-Linear Model):   0.2171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7247
 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):  1.87 Pa (0.014 mm Hg)
  Log Koa (Koawin est  ): 6.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-006 
       Octanol/air (Koa) model:  4.73E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-005 
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  3.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7578 E-12 cm3/molecule-sec
      Half-Life =     0.777 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.33E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.082E+004
      Log Koc:  4.034 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.964E-011  L/mol-sec
  Kb Half-Life at pH 8: 1.118E+009  years  
  Kb Half-Life at pH 7: 1.118E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.185 (BCF = 1530)
       log Kow used: 6.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.234 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.761  hours
    Half-Life from Model Lake :      163.5  hours   (6.814 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.73  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    82.84  percent
    Total to Air:               12.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.647           18.7         1000       
   Water     4.15            360          1000       
   Soil      29.7            720          1000       
   Sediment  65.5            3.24e+003    0          
     Persistence Time: 1.16e+003 hr

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