1-Chloro-3-methyl-2-butene C5H9Cl structure – Flashcards
Flashcard maker : Malcolm Bright
Contents
| Molecular Formula | C5H9Cl |
| Average mass | 104.578 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 109.0±0.0 °C at 760 mmHg |
| Flash Point | 13.3±0.0 °C |
| Molar Refractivity | 30.0±0.3 cm3 |
| Polarizability | 11.9±0.5 10-24cm3 |
| Surface Tension | 22.7±3.0 dyne/cm |
| Molar Volume | 115.9±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 109.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 29.6±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 33.3±3.0 kJ/mol |
| Flash Point: | 13.3±0.0 °C |
| Index of Refraction: | 1.431 |
| 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: | 2.72 |
| ACD/LogD (pH 5.5): | 2.46 |
| ACD/BCF (pH 5.5): | 43.87 |
| ACD/KOC (pH 5.5): | 521.29 |
| ACD/LogD (pH 7.4): | 2.46 |
| ACD/BCF (pH 7.4): | 43.87 |
| ACD/KOC (pH 7.4): | 521.29 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 11.9±0.5 10-24cm3 |
| Surface Tension: | 22.7±3.0 dyne/cm |
| Molar Volume: | 115.9±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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 113.17 (Adapted Stein & Brown method) Melting Pt (deg C): -81.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 25.4 (Mean VP of Antoine & Grain methods) BP (exp database): 109 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 383.9 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1182.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.37E-002 atm-m3/mole Group Method: 1.34E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.104E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: 0.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.356 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5864 Biowin2 (Non-Linear Model) : 0.4184 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7949 (weeks ) Biowin4 (Primary Survey Model) : 3.5962 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4585 Biowin6 (MITI Non-Linear Model): 0.3462 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6147 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): 3.19E+003 Pa (23.9 mm Hg) Log Koa (Koawin est ): 2.356 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41E-010 Octanol/air (Koa) model: 5.57E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.4E-008 Mackay model : 7.53E-008 Octanol/air (Koa) model: 4.46E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.6709 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.925 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.654375 E-17 cm3/molecule-sec Half-Life = 0.172 Days (at 7E11 mol/cm3) Half-Life = 4.133 Hrs Fraction sorbed to airborne particulates (phi): 5.47E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.9 Log Koc: 2.096 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 = 1.527 (BCF = 33.64) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 0.0134 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.088 hours Half-Life from Model Lake : 97.62 hours (4.068 days) Removal In Wastewater Treatment: Total removal: 84.21 percent Total biodegradation: 0.04 percent Total sludge adsorption: 2.47 percent Total to Air: 81.70 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.01 1.99 1000 Water 57.6 360 1000 Soil 39.6 720 1000 Sediment 0.786 3.24e+003 0 Persistence Time: 108 hr
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