2-Iodobutane C4H9I structure

C4H9I structure
Molecular Formula C4H9I
Average mass 184.019 Da
Density 1.6±0.1 g/cm3
Boiling Point 120.0±8.0 °C at 760 mmHg
Flash Point 23.9±0.0 °C
Molar Refractivity 33.5±0.3 cm3
Polarizability 13.3±0.5 10-24cm3
Surface Tension 28.4±3.0 dyne/cm
Molar Volume 113.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Flammable.Incompatible with strong oxidizing agents. Light sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-36/37/38 Alfa Aesar B20619
      16-23-26-37 Alfa Aesar B20619
      3 Alfa Aesar B20619
      Danger Alfa Aesar B20619
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B20619
      H225-H315-H319-H335 Alfa Aesar B20619
      Highly Flammable/Irritant/Light Sensitive/Keep Cold SynQuest 1100-H-X6, 62386
      P210-P261-P280g-P305+P351+P338 Alfa Aesar B20619
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      769 (estimated with error: 45) NIST Spectra mainlib_235816, replib_7854, replib_187309
      1019 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 513484; 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):

      789 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 513484; 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
      764.3 (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: 513484; 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: 33.3±0.0 kJ/mol
Flash Point: 23.9±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): 2.78
ACD/BCF (pH 5.5): 76.72
ACD/KOC (pH 5.5): 777.74
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.72
ACD/KOC (pH 7.4): 777.74
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): 18.8 (Mean VP of Antoine & Grain methods)
 MP (exp database): -104 deg C
 BP (exp database): 120 deg C
 VP (exp database): 1.71E+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 (Exper. database match) = 210 mg/L (18 deg C)
 Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 535.39 mg/L
 Wat Sol (Exper. database match) = 210.00
 Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

 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: 1.62E-002 atm-m3/mole
 Exper Database: 1.97E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.099E-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: -0.094 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.084
 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): 2.28E+003 Pa (17.1 mm Hg)
 Log Koa (Koawin est ): 3.084
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.32E-009 
 Octanol/air (Koa) model: 2.98E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.75E-008 
 Mackay model : 1.05E-007 
 Octanol/air (Koa) model: 2.38E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.9991 E-12 cm3/molecule-sec
 Half-Life = 5.350 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 64.206 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.64E-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 : 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 = 1.603 (BCF = 40.07)
 log Kow used: 2.99 (estimated)

 Volatilization from Water:
 Henry LC: 0.0197 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.425 hours
 Half-Life from Model Lake : 129.3 hours (5.387 days)

 Removal In Wastewater Treatment:
 Total removal: 88.67 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 2.82 percent
 Total to Air: 85.81 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 33.6 128 1000 
 Water 41 360 1000 
 Soil 24.7 720 1000 
 Sediment 0.673 3.24e+003 0 
 Persistence Time: 151 hr


Click to predict properties on the Chemicalize site

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