2-Iodobutane C4H9I structure – Flashcards
Flashcard maker : Jonathan Walsh
Contents
| 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 data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
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
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