2-Iodo-2-methylbutane C5H11I structure

Flashcard maker : Sabrina Peterson

C5H11I structure
Molecular FormulaC5H11I
Average mass198.045 Da
Density1.5±0.1 g/cm3
Boiling Point126.2±8.0 °C at 760 mmHg
Flash Point24.8±14.6 °C
Molar Refractivity38.1±0.3 cm3
Polarizability15.1±0.5 10-24cm3
Surface Tension28.5±3.0 dyne/cm
Molar Volume129.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • 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

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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