neopentyl iodide C5H11I structure – Flashcards
Flashcard maker : Patricia Harrah
Contents
| Molecular Formula | C5H11I |
| Average mass | 198.045 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 126.2±8.0 °C at 760 mmHg |
| Flash Point | 32.8±0.0 °C |
| Molar Refractivity | 38.1±0.3 cm3 |
| Polarizability | 15.1±0.5 10-24cm3 |
| Surface Tension | 28.5±3.0 dyne/cm |
| Molar Volume | 129.9±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: | 1.5±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: | 32.8±0.0 °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): | 2.99 |
| ACD/BCF (pH 5.5): | 109.88 |
| ACD/KOC (pH 5.5): | 1005.78 |
| ACD/LogD (pH 7.4): | 2.99 |
| ACD/BCF (pH 7.4): | 109.88 |
| ACD/KOC (pH 7.4): | 1005.78 |
| 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): 9.46 (Mean VP of Antoine & Grain methods) 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: 2.50E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.811E-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): 1.17E+003 Pa (8.76 mm Hg) Log Koa (Koawin est ): 3.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57E-009 Octanol/air (Koa) model: 9.66E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.28E-008 Mackay model : 2.05E-007 Octanol/air (Koa) model: 7.73E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.1107 E-12 cm3/molecule-sec Half-Life = 9.630 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 115.558 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.49E-007 (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]: Rate constants can NOT be estimated for this structure! 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: 0.025 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.469 hours Half-Life from Model Lake : 134 hours (5.585 days) Removal In Wastewater Treatment: Total removal: 91.11 percent Total biodegradation: 0.05 percent Total sludge adsorption: 6.65 percent Total to Air: 84.41 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 27.8 231 1000 Water 34.3 900 1000 Soil 35.7 1.8e+003 1000 Sediment 2.16 8.1e+003 0 Persistence Time: 229 hr
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