3-chloroisopropylbenzene C9H11Cl structure – Flashcards
Flashcard maker : Bettina Hugo
| Molecular Formula | C9H11Cl |
| Average mass | 154.637 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 200.1±9.0 °C at 760 mmHg |
| Flash Point | 73.0±11.4 °C |
| Molar Refractivity | 44.9±0.3 cm3 |
| Polarizability | 17.8±0.5 10-24cm3 |
| Surface Tension | 30.2±3.0 dyne/cm |
| Molar Volume | 151.0±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 200.1±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.5±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.8±3.0 kJ/mol |
| Flash Point: | 73.0±11.4 °C |
| Index of Refraction: | 1.506 |
| Molar Refractivity: | 44.9±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.18 |
| ACD/LogD (pH 5.5): | 3.82 |
| ACD/BCF (pH 5.5): | 468.08 |
| ACD/KOC (pH 5.5): | 2838.02 |
| ACD/LogD (pH 7.4): | 3.82 |
| ACD/BCF (pH 7.4): | 468.08 |
| ACD/KOC (pH 7.4): | 2838.02 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 17.8±0.5 10-24cm3 |
| Surface Tension: | 30.2±3.0 dyne/cm |
| Molar Volume: | 151.0±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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 182.34 (Adapted Stein & Brown method) Melting Pt (deg C): -15.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.862 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 53.62 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.544 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.69E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.271E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -0.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5067 Biowin2 (Non-Linear Model) : 0.2761 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4941 (weeks-months) Biowin4 (Primary Survey Model) : 3.3755 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3627 Biowin6 (MITI Non-Linear Model): 0.1766 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0691 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): 104 Pa (0.783 mm Hg) Log Koa (Koawin est ): 4.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.87E-008 Octanol/air (Koa) model: 7.6E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.04E-006 Mackay model : 2.3E-006 Octanol/air (Koa) model: 6.08E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.5678 E-12 cm3/molecule-sec Half-Life = 2.342 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.100 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.67E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1181 Log Koc: 3.072 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 = 2.122 (BCF = 132.5) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 0.00369 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.466 hours Half-Life from Model Lake : 120.3 hours (5.011 days) Removal In Wastewater Treatment: Total removal: 64.17 percent Total biodegradation: 0.12 percent Total sludge adsorption: 12.88 percent Total to Air: 51.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.15 56.2 1000 Water 13.9 900 1000 Soil 79.4 1.8e+003 1000 Sediment 1.51 8.1e+003 0 Persistence Time: 587 hr
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