2-Iodopropane C3H7I structure – Flashcards

Flashcard maker : Henry Smith

Molecular Formula C3H7I
Average mass 169.992 Da
Density 1.7±0.1 g/cm3
Boiling Point 91.3±8.0 °C at 760 mmHg
Flash Point 42.2±0.0 °C
Molar Refractivity 28.9±0.3 cm3
Polarizability 11.4±0.5 10-24cm3
Surface Tension 27.6±3.0 dyne/cm
Molar Volume 97.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -90 °C SynQuest
      -90 °C Alfa Aesar
      -90 °C Oxford University Chemical Safety Data (No longer updated) More details
      -90 °C Jean-Claude Bradley Open Melting Point Dataset 14172, 15272, 2778, 21296
      -90 °C Alfa Aesar A15066
      -90 °C SynQuest 59576, 1100-H-03
      -90 °C LabNetwork LN00194376
    • Experimental Boiling Point:

      88-90 °C Alfa Aesar
      88-90 °C Oxford University Chemical Safety Data (No longer updated) More details
      88-90 °C Alfa Aesar A15066
      88-90 °C SynQuest 59576, 1100-H-03
      88-90 °C Oakwood 094561
      90 °C LabNetwork LN00194376
    • Experimental LogP:

      2.376 Vitas-M STL163563
    • Experimental Flash Point:

      42 °C Alfa Aesar
      42 °C Oxford University Chemical Safety Data (No longer updated) More details
      42 °C Alfa Aesar
      42 °F (5.5556 °C)
      Alfa Aesar A15066
      42 °C SynQuest 59576, 1100-H-03
      42 °C Oakwood 094561
      42 °C LabNetwork LN00194376
    • Experimental Gravity:

      20 g/mL Merck Millipore 4519
      20 g/l Merck Millipore 4519, 843955
      25 g/mL SynQuest 1100-H-03
      1.701 g/mL Alfa Aesar A15066
      1.703 g/mL SynQuest 1100-H-03
      1.703 g/mL Oakwood 094561
      1.703 g/mL Fluorochem
      1.703 g/l Fluorochem 094561
    • Experimental Refraction Index:

      1.4982 Alfa Aesar A15066
      1.498 SynQuest 59576, 1100-H-03
  • Miscellaneous
    • Appearance:

      pale yellow liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable, but may discolour on exposure to light.Air sensitive. Incompatible with strong bases, strongoxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 1300 mg kg-1, IHL-RAT LD50 320 g m-3 30 min Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-36/37/38 Alfa Aesar A15066
      26-37 Alfa Aesar A15066
      3 Alfa Aesar A15066
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A15066
      H226-H315-H319-H335 Alfa Aesar A15066
      H302+H312+H332 W&J PharmaChem, Inc.
      [203061]
      Harmful SynQuest 1100-H-03, 59576
      P280g-P305+P351+P338 Alfa Aesar A15066
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc.
      [203061]
      R10,R22,R36/37/38 SynQuest 1100-H-03, 59576
      S16,S23,S24/25,S26,S36/37/39,S45 SynQuest 1100-H-03, 59576
      S9,S16,S23,S24/25,S26,S33,S36/37/39,S45 SynQuest 1100-H-03
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A15066
  • Gas Chromatography
    • Retention Index (Kovats):

      670 (estimated with error: 45) NIST Spectra mainlib_229001, replib_22039
    • Retention Index (Normal Alkane):

      654 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 60 m; Column type: Capillary; CAS no: 75309; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Helmig, D.; Greenberg, J., Artifact formation from the use of potassium-iodide-based ozone traps during atmospheric sampling of trace organic gases, J. Hi. Res. Chromatogr., 18, 1995, 15-18.) NIST Spectra nist ri
      653.6 (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: 75309; 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
      670 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 75309; 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
      677 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 75309; Active phase: C78, Branched paraffin; Data type: Normal alkane RI; Authors: Dallos, A.; Kresz, R.; Kovats, E., Solvation properties and limiting activity coefficients of halogenated hydrocarbons in C78H158 branched saturated alkane solvent, Fluid Phase Equilib., 210, 2003, 57-67.) NIST Spectra nist ri
      665.7 (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: 75309; 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
    • Retention Index (Linear):

      661 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 180 C; CAS no: 75309; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Helmig, D.; Greenberg, J., Artifact formation from the use of potassium-iodide-based ozone traps during atmospheric sampling of trace organic gases, J. Hi. Res. Chromatogr., 18, 1995, 15-18.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 91.3±8.0 °C at 760 mmHg
Vapour Pressure: 61.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 30.7±0.0 kJ/mol
Flash Point: 42.2±0.0 °C
Index of Refraction: 1.506
Molar Refractivity: 28.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.71
ACD/KOC (pH 5.5): 494.09
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.71
ACD/KOC (pH 7.4): 494.09
Polar Surface Area: 0 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 97.3±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) = 2.50
 Log Kow (Exper. database match) = 2.89
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 98.58 (Adapted Stein & Brown method)
 Melting Pt (deg C): -81.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 66.1 (Mean VP of Antoine & Grain methods)
 MP (exp database): -90 deg C
 BP (exp database): 89.5 deg C
 VP (exp database): 4.31E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 209.3
 log Kow used: 2.89 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1400 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1703.2 mg/L
 Wat Sol (Exper. database match) = 1400.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.69E-003 atm-m3/mole
 Group Method: 1.14E-002 atm-m3/mole
 Exper Database: 6.89E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.064E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.89 (exp database)
 Log Kaw used: -0.550 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.440
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6666
 Biowin2 (Non-Linear Model) : 0.6445
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8235 (weeks )
 Biowin4 (Primary Survey Model) : 3.6025 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1566
 Biowin6 (MITI Non-Linear Model): 0.0800
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5111
 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): 5.75E+003 Pa (43.1 mm Hg)
 Log Koa (Koawin est ): 3.440
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.22E-010 
 Octanol/air (Koa) model: 6.76E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.89E-008 
 Mackay model : 4.18E-008 
 Octanol/air (Koa) model: 5.41E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.1724 E-12 cm3/molecule-sec
 Half-Life = 9.123 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 109.482 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.03E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 35.04
 Log Koc: 1.545 

 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 = 1.525 (BCF = 33.52)
 log Kow used: 2.89 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00689 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.441 hours
 Half-Life from Model Lake : 125 hours (5.21 days)

 Removal In Wastewater Treatment:
 Total removal: 73.61 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 2.77 percent
 Total to Air: 70.79 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 29.1 219 1000 
 Water 32.4 360 1000 
 Soil 38.1 720 1000 
 Sediment 0.442 3.24e+003 0 
 Persistence Time: 194 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New