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ChemSpider 2D Image | 2-Iodo-2-methylbutane | C5H11I

2-Iodo-2-methylbutane

  • Molecular FormulaC5H11I
  • Average mass198.045 Da
  • Monoisotopic mass197.990540 Da
  • ChemSpider ID11175

More details:






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

2-Iod-2-methylbutan [German] [ACD/IUPAC Name]
2-Iodo-2-methylbutane [ACD/IUPAC Name]
2-Iodo-2-méthylbutane [French] [ACD/IUPAC Name]
594-38-7 [RN]
Butane, 2-iodo-2-methyl
Butane, 2-iodo-2-methyl- [ACD/Index Name]
209-838-3 [EINECS]
2-Iodo-2-methyl butane
MFCD00019029
tert.-Amyljodid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC62081 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1092 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 594387; 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):

      829.1 (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: 594387; 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
      816.6 (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: 594387; 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

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

Density: 1.5±0.1 g/cm3
Boiling Point: 126.2±8.0 °C at 760 mmHg
Vapour Pressure: 14.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.9±3.0 kJ/mol
Flash Point: 24.8±14.6 °C
Index of Refraction: 1.499
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.88
ACD/KOC (pH 5.5): 807.70
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.88
ACD/KOC (pH 7.4): 807.70
Polar Surface Area: 0 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 129.9±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.5  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  124.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  51.24
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.74 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.883E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -0.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4693
   Biowin2 (Non-Linear Model)     :   0.1785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2412
   Biowin6 (MITI Non-Linear Model):   0.0907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2891
 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):  1.93E+003 Pa (14.5 mm Hg)
  Log Koa (Koawin est  ): 3.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-009 
       Octanol/air (Koa) model:  9.66E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-008 
       Mackay model           :  1.24E-007 
       Octanol/air (Koa) model:  7.73E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3733 E-12 cm3/molecule-sec
      Half-Life =     7.789 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    93.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.01E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.987E-012  L/mol-sec
  Kb Half-Life at pH 8: 4.404E+009  years  
  Kb Half-Life at pH 7: 4.404E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.952 (BCF = 89.54)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.0171 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.484  hours
    Half-Life from Model Lake :      134.2  hours   (5.591 days)

 Removal In Wastewater Treatment:
    Total removal:              87.60  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     6.86  percent
    Total to Air:               80.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       23.1            187          1000       
   Water     30.7            900          1000       
   Soil      44.3            1.8e+003     1000       
   Sediment  1.93            8.1e+003     0          
     Persistence Time: 258 hr




                    

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