ChemSpider 2D Image | TZ4250000 | C4H9I

TZ4250000

  • Molecular FormulaC4H9I
  • Average mass184.019 Da
  • Monoisotopic mass183.974884 Da
  • ChemSpider ID10116

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Featured data source



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

1-Iod-2-methylpropan [German] [ACD/IUPAC Name]
1-Iodo-2-methylpropane [ACD/IUPAC Name]
1-Iodo-2-méthylpropane [French] [ACD/IUPAC Name]
208-160-5 [EINECS]
513-38-2 [RN]
Isobutyl iodide
Propane, 1-iodo-2-methyl- [ACD/Index Name]
TZ4250000
1-Iodo-2-Methyl Propane
1-Iodo-2-methyl-propane
More...

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

82IJ6B9708 [DBID]
MFCD00001084 [DBID]
244732_ALDRICH [DBID]
58560_FLUKA [DBID]
BRN 1730927 [DBID]
NSC 8421 [DBID]
NSC8421 [DBID]
UNII:82IJ6B9708 [DBID]
UNII-82IJ6B9708 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-20-36/37/38 Alfa Aesar A15883
      3 Alfa Aesar A15883
      7/9-26-33-36/37-60 Alfa Aesar A15883
      Danger Alfa Aesar A15883
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A15883
      H225-H332-H315-H319-H335 Alfa Aesar A15883
      Highly Flammable/Toxic/Harmful/Irritant/Light Sensitive SynQuest 1100-H-12
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A15883
  • Gas Chromatography
    • Retention Index (Kovats):

      769 (estimated with error: 45) NIST Spectra mainlib_125457, replib_107481, replib_7855
      759 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 513382; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      767 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 513382; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      773 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 513382; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      779 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 513382; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      767.5 (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: 513382; 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

Density: 1.6±0.1 g/cm3
Boiling Point: 120.0±8.0 °C at 760 mmHg
Vapour Pressure: 18.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.5±0.0 kJ/mol
Flash Point: 12.8±0.0 °C
Index of Refraction: 1.501
Molar Refractivity: 33.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.58
ACD/KOC (pH 5.5): 762.16
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.58
ACD/KOC (pH 7.4): 762.16
Polar Surface Area: 0 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 113.8±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -93 deg C
    BP  (exp database):  121.1 deg C
    VP  (exp database):  1.57E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  146.9
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  535.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-002  atm-m3/mole
   Group Method:   1.77E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.950E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -0.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6599
   Biowin2 (Non-Linear Model)     :   0.5976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7925  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1642
   Biowin6 (MITI Non-Linear Model):   0.0818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5371
 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):  2.09E+003 Pa (15.7 mm Hg)
  Log Koa (Koawin est  ): 3.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-009 
       Octanol/air (Koa) model:  4.55E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-008 
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  3.64E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8358 E-12 cm3/molecule-sec
      Half-Life =     5.826 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    69.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.32E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.565E-012  L/mol-sec
  Kb Half-Life at pH 8: 1.403E+010  years  
  Kb Half-Life at pH 7: 1.403E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.603 (BCF = 40.07)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.0177 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.429  hours
    Half-Life from Model Lake :      129.3  hours   (5.389 days)

 Removal In Wastewater Treatment:
    Total removal:              87.56  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     2.86  percent
    Total to Air:               84.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       33.4            140          1000       
   Water     39.8            360          1000       
   Soil      26.2            720          1000       
   Sediment  0.652           3.24e+003    0          
     Persistence Time: 156 hr




                    

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