2-Chloro-3-methylbutane C5H11Cl structure – Flashcards
Flashcard maker : Julia Rush
| Molecular Formula | C5H11Cl |
| Average mass | 106.594 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 90.4±8.0 °C at 760 mmHg |
| Flash Point | 5.4±16.5 °C |
| Molar Refractivity | 30.0±0.3 cm3 |
| Polarizability | 11.9±0.5 10-24cm3 |
| Surface Tension | 21.2±3.0 dyne/cm |
| Molar Volume | 123.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 90.4±8.0 °C at 760 mmHg |
| Vapour Pressure: | 63.6±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 31.7±3.0 kJ/mol |
| Flash Point: | 5.4±16.5 °C |
| Index of Refraction: | 1.402 |
| Molar Refractivity: | 30.0±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.73 |
| ACD/LogD (pH 5.5): | 2.78 |
| ACD/BCF (pH 5.5): | 76.00 |
| ACD/KOC (pH 5.5): | 772.52 |
| ACD/LogD (pH 7.4): | 2.78 |
| ACD/BCF (pH 7.4): | 76.00 |
| ACD/KOC (pH 7.4): | 772.52 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 11.9±0.5 10-24cm3 |
| Surface Tension: | 21.2±3.0 dyne/cm |
| Molar Volume: | 123.2±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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 69.70 (Adapted Stein & Brown method) Melting Pt (deg C): -100.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 133 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 369.6 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 930.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-002 atm-m3/mole Group Method: 3.54E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.047E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: 0.018 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5854 Biowin2 (Non-Linear Model) : 0.4115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7904 (weeks ) Biowin4 (Primary Survey Model) : 3.5933 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2960 Biowin6 (MITI Non-Linear Model): 0.2088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2510 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): 1.73E+004 Pa (130 mm Hg) Log Koa (Koawin est ): 2.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73E-010 Octanol/air (Koa) model: 1.87E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.25E-009 Mackay model : 1.38E-008 Octanol/air (Koa) model: 1.5E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9887 E-12 cm3/molecule-sec Half-Life = 5.378 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 64.541 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 106.8 Log Koc: 2.029 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.496E-012 L/mol-sec Kb Half-Life at pH 8: 2.313E+009 years Kb Half-Life at pH 7: 2.313E+010 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.536 (BCF = 34.36) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 0.0255 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.077 hours Half-Life from Model Lake : 98.33 hours (4.097 days) Removal In Wastewater Treatment: Total removal: 90.96 percent Total biodegradation: 0.03 percent Total sludge adsorption: 2.32 percent Total to Air: 88.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 37.1 129 1000 Water 44.4 360 1000 Soil 17.8 720 1000 Sediment 0.618 3.24e+003 0 Persistence Time: 139 hr
Click to predict properties on the Chemicalize site
