ChemSpider 2D Image | 2-Iodopentane | C5H11I

2-Iodopentane

  • Molecular FormulaC5H11I
  • Average mass198.045 Da
  • Monoisotopic mass197.990540 Da
  • ChemSpider ID11997

More details:






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

2-Iodopentane [ACD/IUPAC Name]
2-Iodopentane [French] [ACD/IUPAC Name]
2-Iodpentan [German] [ACD/IUPAC Name]
Pentane, 2-iodo- [ACD/Index Name]
[637-97-8]
211-311-8 [EINECS]
2-IODO PENTANE
52152-72-4 [RN]
637-97-8 [RN]
MFCD00039403
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 7902 [DBID]
NSC7902 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      868 (estimated with error: 45) NIST Spectra mainlib_8915, replib_118252
      1092 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 637978; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G., Gas Chromatographic Identification of Alkyl Radicals Formed in Plasma Radiofrequency Discharges by Using Iodine as a Scavenger, J. Chromatogr., 303, 1984, 61-66.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      873 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 637978; 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
      864.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; CAS no: 637978; Active phase: Silicone oil; Carrier gas: N2; Data type: Normal alkane RI; Authors: Hepburn, D.R.; Hudson, H.R., Gas chromatography of alkyl halides on a silicone oil capillary column, J. Chromatogr., 103, 1975, 166-169.) NIST Spectra nist ri
    • Retention Index (Linear):

      1177 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 30 C; End T: 160 C; End time: 5 min; CAS no: 637978; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Beauchene, D.; Grua-Priol, J.; Lamer, T.; Demaimay, M.; Quemeneur, F., Concentration by pervaporation of aroma compounds from Fucus serratus, J. Sci. Food Agric., 75, 2000, 451-458.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 146.6±8.0 °C at 760 mmHg
Vapour Pressure: 5.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.8±3.0 kJ/mol
Flash Point: 44.6±14.6 °C
Index of Refraction: 1.497
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 144.14
ACD/KOC (pH 5.5): 1221.42
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 144.14
ACD/KOC (pH 7.4): 1221.42
Polar Surface Area: 0 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 130.3±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -50 deg C
    BP  (exp database):  150 deg C
    VP  (exp database):  1.10E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  47.59
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-002  atm-m3/mole
   Group Method:   2.28E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.809E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -0.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6533
   Biowin2 (Non-Linear Model)     :   0.5489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7615  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1719
   Biowin6 (MITI Non-Linear Model):   0.0837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5631
 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):  1.47E+003 Pa (11 mm Hg)
  Log Koa (Koawin est  ): 3.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-009 
       Octanol/air (Koa) model:  1.06E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-008 
       Mackay model           :  1.64E-007 
       Octanol/air (Koa) model:  8.47E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2617 E-12 cm3/molecule-sec
      Half-Life =     3.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.19E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.212E-009  L/mol-sec
  Kb Half-Life at pH 8: 9.931E+006  years  
  Kb Half-Life at pH 7: 9.931E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.981 (BCF = 95.72)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.0228 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.472  hours
    Half-Life from Model Lake :      134.1  hours   (5.586 days)

 Removal In Wastewater Treatment:
    Total removal:              90.39  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     7.24  percent
    Total to Air:               83.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       21.1            78.7         1000       
   Water     33.2            360          1000       
   Soil      44.3            720          1000       
   Sediment  1.41            3.24e+003    0          
     Persistence Time: 186 hr




                    

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