4-Iodo-1,2-dimethylbenzene C8H9I structure – Flashcards
Flashcard maker : Maddison Bailey
Contents
| Molecular Formula | C8H9I |
| Average mass | 232.061 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 232.1±9.0 °C at 760 mmHg |
| Flash Point | 100.5±7.7 °C |
| Molar Refractivity | 48.8±0.3 cm3 |
| Polarizability | 19.4±0.5 10-24cm3 |
| Surface Tension | 38.2±3.0 dyne/cm |
| Molar Volume | 144.1±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: | 232.1±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.0±3.0 kJ/mol |
| Flash Point: | 100.5±7.7 °C |
| Index of Refraction: | 1.593 |
| Molar Refractivity: | 48.8±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.17 |
| ACD/LogD (pH 5.5): | 4.03 |
| ACD/BCF (pH 5.5): | 682.98 |
| ACD/KOC (pH 5.5): | 3719.40 |
| ACD/LogD (pH 7.4): | 4.03 |
| ACD/BCF (pH 7.4): | 682.98 |
| ACD/KOC (pH 7.4): | 3719.40 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 19.4±0.5 10-24cm3 |
| Surface Tension: | 38.2±3.0 dyne/cm |
| Molar Volume: | 144.1±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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 233.62 (Adapted Stein & Brown method) Melting Pt (deg C): 19.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0647 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.896 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.6688 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-003 atm-m3/mole Group Method: 1.94E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.865E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -1.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.457 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0122 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4917 (weeks-months) Biowin4 (Primary Survey Model) : 3.2488 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2547 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1938 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): 8.19 Pa (0.0614 mm Hg) Log Koa (Koawin est ): 5.457 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.66E-007 Octanol/air (Koa) model: 7.03E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.32E-005 Mackay model : 2.93E-005 Octanol/air (Koa) model: 5.62E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.3861 E-12 cm3/molecule-sec Half-Life = 2.439 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.263 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.13E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 717.6 Log Koc: 2.856 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 = 2.576 (BCF = 376.9) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 0.00194 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.014 hours Half-Life from Model Lake : 149.7 hours (6.238 days) Removal In Wastewater Treatment: Total removal: 63.25 percent Total biodegradation: 0.30 percent Total sludge adsorption: 35.83 percent Total to Air: 27.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.75 58.5 1000 Water 9.14 900 1000 Soil 84.3 1.8e+003 1000 Sediment 3.86 8.1e+003 0 Persistence Time: 917 hr
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