4-Butyl-1-iodo-2-methylbenzene C11H15I structure – Flashcards
Flashcard maker : Charlotte Small
Contents
| Molecular Formula | C11H15I |
| Average mass | 274.141 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 266.6±9.0 °C at 760 mmHg |
| Flash Point | 118.2±7.7 °C |
| Molar Refractivity | 62.8±0.3 cm3 |
| Polarizability | 24.9±0.5 10-24cm3 |
| Surface Tension | 36.7±3.0 dyne/cm |
| Molar Volume | 193.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 266.6±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.4±3.0 kJ/mol |
| Flash Point: | 118.2±7.7 °C |
| Index of Refraction: | 1.562 |
| Molar Refractivity: | 62.8±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.76 |
| ACD/LogD (pH 5.5): | 5.05 |
| ACD/BCF (pH 5.5): | 4089.92 |
| ACD/KOC (pH 5.5): | 13392.41 |
| ACD/LogD (pH 7.4): | 5.05 |
| ACD/BCF (pH 7.4): | 4089.92 |
| ACD/KOC (pH 7.4): | 13392.41 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 24.9±0.5 10-24cm3 |
| Surface Tension: | 36.7±3.0 dyne/cm |
| Molar Volume: | 193.6±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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 284.51 (Adapted Stein & Brown method) Melting Pt (deg C): 51.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00254 (Modified Grain method) Subcooled liquid VP: 0.00442 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.222 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25077 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.56E-003 atm-m3/mole Group Method: 6.00E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.127E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -0.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.567 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0762 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6970 (weeks-months) Biowin4 (Primary Survey Model) : 3.4572 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3778 Biowin6 (MITI Non-Linear Model): 0.0000 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): 0.589 Pa (0.00442 mm Hg) Log Koa (Koawin est ): 6.567 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.09E-006 Octanol/air (Koa) model: 9.06E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000184 Mackay model : 0.000407 Octanol/air (Koa) model: 7.25E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.1921 E-12 cm3/molecule-sec Half-Life = 1.306 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.668 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000295 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4717 Log Koc: 3.674 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 = 3.711 (BCF = 5136) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 0.006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.851 hours Half-Life from Model Lake : 159 hours (6.626 days) Removal In Wastewater Treatment: Total removal: 92.10 percent Total biodegradation: 0.66 percent Total sludge adsorption: 84.51 percent Total to Air: 6.93 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.879 31.3 1000 Water 4.43 900 1000 Soil 51.8 1.8e+003 1000 Sediment 42.9 8.1e+003 0 Persistence Time: 1.65e+003 hr
Click to predict properties on the Chemicalize site
