2-Iodo-2-methylpropane C4H9I structure

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C4H9I structure
Molecular Formula C4H9I
Average mass 184.019 Da
Density 1.6±0.1 g/cm3
Boiling Point 98.1±8.0 °C at 760 mmHg
Flash Point 7.8±0.0 °C
Molar Refractivity 33.5±0.3 cm3
Polarizability 13.3±0.5 10-24cm3
Surface Tension 27.8±3.0 dyne/cm
Molar Volume 113.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -38 °C Alfa Aesar
      -38 °C Oxford University Chemical Safety Data (No longer updated) More details
      -38.2 °C Jean-Claude Bradley Open Melting Point Dataset 19538
      -38 °C Jean-Claude Bradley Open Melting Point Dataset 14348, 15267, 2759
      -38 °C Alfa Aesar L02786
    • Experimental Boiling Point:

      99-100 °C Alfa Aesar
      40 °C Oxford University Chemical Safety Data (No longer updated) More details
      99-100 °C Alfa Aesar L02786
    • Experimental Flash Point:

      7 °C Alfa Aesar
      -10 °C Oxford University Chemical Safety Data (No longer updated) More details
      7 °C Alfa Aesar
      7 °F (-13.8889 °C)
      Alfa Aesar L02786
    • Experimental Gravity:

      1.547 g/mL Alfa Aesar L02786
    • Experimental Refraction Index:

      1.491 Alfa Aesar L02786
  • Miscellaneous
    • Appearance:

      deep brown liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but may discolour upon exposure to light. Highly flammable. Incompatible with strong bases, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-36/37/38 Alfa Aesar L02786
      3 Alfa Aesar L02786
      9-16-23-26-33-37-60 Alfa Aesar L02786
      Danger Alfa Aesar L02786
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L02786
      FLAMMABLE / HARMFUL Alfa Aesar L02786
      H225-H315-H319-H335 Alfa Aesar L02786
      Highly Flammable/Mutagenic/Harmful/Light Sensitive SynQuest 1100-H-18
      P210-P260-P280h-P243-P305+P351+P338 Alfa Aesar L02786
      Safety glasses, good ventilation. Remove sources ofignition from the working area. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      749 (estimated with error: 45) NIST Spectra mainlib_34170, replib_107484, replib_22271
      686 (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: 558178; 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
      694 (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: 558178; 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
      699 (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: 558178; 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):

      698.1 (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: 558178; 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
      715 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 558178; 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
      694.5 (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: 558178; 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: 98.1±8.0 °C at 760 mmHg
Vapour Pressure: 46.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.4±0.0 kJ/mol
Flash Point: 7.8±0.0 °C
Index of Refraction: 1.503
Molar Refractivity: 33.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.30
ACD/KOC (pH 5.5): 507.88
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.30
ACD/KOC (pH 7.4): 507.88
Polar Surface Area: 0 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 113.4±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) = 2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 112.95 (Adapted Stein & Brown method)
 Melting Pt (deg C): -62.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 43 (Mean VP of Antoine & Grain methods)
 MP (exp database): -38.2 deg C
 BP (exp database): 100.1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 158.2
 log Kow used: 2.95 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 786.3 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: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.581E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.95 (KowWin est)
 Log Kaw used: -0.278 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.228
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4760
 Biowin2 (Non-Linear Model) : 0.2096
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5804 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4288 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2335
 Biowin6 (MITI Non-Linear Model): 0.0887
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2631
 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): 5.45E+003 Pa (40.9 mm Hg)
 Log Koa (Koawin est ): 3.228
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.5E-010 
 Octanol/air (Koa) model: 4.15E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.99E-008 
 Mackay model : 4.4E-008 
 Octanol/air (Koa) model: 3.32E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.4080 E-12 cm3/molecule-sec
 Half-Life = 26.216 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.19E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 48.64
 Log Koc: 1.687 

 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 = 1.574 (BCF = 37.49)
 log Kow used: 2.95 (estimated)

 Volatilization from Water:
 Henry LC: 0.0129 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.446 hours
 Half-Life from Model Lake : 129.5 hours (5.397 days)

 Removal In Wastewater Treatment:
 Total removal: 83.74 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 2.77 percent
 Total to Air: 80.93 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 35.8 629 1000 
 Water 37.6 900 1000 
 Soil 25.8 1.8e+003 1000 
 Sediment 0.768 8.1e+003 0 
 Persistence Time: 211 hr




 

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