1-Iodo-2-methylpropane 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 12.8±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
    • 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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