1-Chloro-2-methyl-1-propene C4H7Cl structure – Flashcards
Flashcard maker : Noel Macdonald
Contents
| Molecular Formula | C4H7Cl |
| Average mass | 90.551 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 68.1±0.0 °C at 760 mmHg |
| Flash Point | -1.1±0.0 °C |
| Molar Refractivity | 25.3±0.3 cm3 |
| Polarizability | 10.0±0.5 10-24cm3 |
| Surface Tension | 21.2±3.0 dyne/cm |
| Molar Volume | 99.4±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: | 68.1±0.0 °C at 760 mmHg |
| Vapour Pressure: | 153.5±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 29.7±3.0 kJ/mol |
| Flash Point: | -1.1±0.0 °C |
| Index of Refraction: | 1.424 |
| Molar Refractivity: | 25.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.52 |
| ACD/LogD (pH 5.5): | 2.23 |
| ACD/BCF (pH 5.5): | 29.36 |
| ACD/KOC (pH 5.5): | 391.06 |
| ACD/LogD (pH 7.4): | 2.23 |
| ACD/BCF (pH 7.4): | 29.36 |
| ACD/KOC (pH 7.4): | 391.06 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 10.0±0.5 10-24cm3 |
| Surface Tension: | 21.2±3.0 dyne/cm |
| Molar Volume: | 99.4±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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 59.77 (Adapted Stein & Brown method) Melting Pt (deg C): -103.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 154 (Mean VP of Antoine & Grain methods) BP (exp database): 68 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 772.2 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1000 mg/L (25 deg C) Exper. Ref: SHIU,WY ET AL. (1990) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1768.8 mg/L Wat Sol (Exper. database match) = 1000.00 Exper. Ref: SHIU,WY ET AL. (1990) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-001 atm-m3/mole Group Method: 8.10E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.376E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: 0.649 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5930 Biowin2 (Non-Linear Model) : 0.4676 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8259 (weeks ) Biowin4 (Primary Survey Model) : 3.6165 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4508 Biowin6 (MITI Non-Linear Model): 0.3407 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5888 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): 2.01E+004 Pa (151 mm Hg) Log Koa (Koawin est ): 1.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49E-010 Octanol/air (Koa) model: 2.09E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.38E-009 Mackay model : 1.19E-008 Octanol/air (Koa) model: 1.68E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.5210 E-12 cm3/molecule-sec Half-Life = 0.578 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.930 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.057306 E-17 cm3/molecule-sec Half-Life = 1.084 Days (at 7E11 mol/cm3) Half-Life = 26.013 Hrs Fraction sorbed to airborne particulates (phi): 8.65E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.7 Log Koc: 1.831 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 = 1.289 (BCF = 19.45) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 0.081 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 0.9779 hours (58.67 min) Half-Life from Model Lake : 90.46 hours (3.769 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.93 percent Total biodegradation: 0.02 percent Total sludge adsorption: 1.20 percent Total to Air: 95.71 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 12.4 9.04 1000 Water 80.9 360 1000 Soil 6.15 720 1000 Sediment 0.642 3.24e+003 0 Persistence Time: 76.1 hr
Click to predict properties on the Chemicalize site
