1-Chloro-4-methoxybutane C5H11ClO structure – Flashcards
Flashcard maker : Roy Johnson
| Molecular Formula | C5H11ClO |
| Average mass | 122.593 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 138.3±23.0 °C at 760 mmHg |
| Flash Point | 47.8±17.9 °C |
| Molar Refractivity | 31.8±0.3 cm3 |
| Polarizability | 12.6±0.5 10-24cm3 |
| Surface Tension | 25.4±3.0 dyne/cm |
| Molar Volume | 128.8±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 138.3±23.0 °C at 760 mmHg |
| Vapour Pressure: | 8.4±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 36.0±3.0 kJ/mol |
| Flash Point: | 47.8±17.9 °C |
| Index of Refraction: | 1.408 |
| Molar Refractivity: | 31.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.33 |
| ACD/LogD (pH 5.5): | 1.58 |
| ACD/BCF (pH 5.5): | 9.35 |
| ACD/KOC (pH 5.5): | 172.36 |
| ACD/LogD (pH 7.4): | 1.58 |
| ACD/BCF (pH 7.4): | 9.35 |
| ACD/KOC (pH 7.4): | 172.36 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 12.6±0.5 10-24cm3 |
| Surface Tension: | 25.4±3.0 dyne/cm |
| Molar Volume: | 128.8±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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 136.33 (Adapted Stein & Brown method) Melting Pt (deg C): -54.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.52 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2882 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7173.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.11E-004 atm-m3/mole Group Method: 2.87E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.209E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -1.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.327 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2304 Biowin2 (Non-Linear Model) : 0.0177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7464 (weeks-months) Biowin4 (Primary Survey Model) : 3.5605 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5481 Biowin6 (MITI Non-Linear Model): 0.4944 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5886 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): 924 Pa (6.93 mm Hg) Log Koa (Koawin est ): 3.327 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.25E-009 Octanol/air (Koa) model: 5.21E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.17E-007 Mackay model : 2.6E-007 Octanol/air (Koa) model: 4.17E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.7084 E-12 cm3/molecule-sec Half-Life = 0.842 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.100 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.89E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.95 Log Koc: 1.175 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 = 0.682 (BCF = 4.804) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 2.87E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 23.72 hours Half-Life from Model Lake : 351.6 hours (14.65 days) Removal In Wastewater Treatment: Total removal: 3.61 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 percent Total to Air: 1.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.65 20.2 1000 Water 35.1 900 1000 Soil 63.2 1.8e+003 1000 Sediment 0.109 8.1e+003 0 Persistence Time: 627 hr
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