sec-Butyl 3-chloropropanoate C7H13ClO2 structure – Flashcards
Flashcard maker : Elizabeth Mcdonald
Molecular Formula | C7H13ClO2 |
Average mass | 164.630 Da |
Density | 1.0±0.1 g/cm3 |
Boiling Point | 189.8±13.0 °C at 760 mmHg |
Flash Point | 73.2±15.3 °C |
Molar Refractivity | 41.1±0.3 cm3 |
Polarizability | 16.3±0.5 10-24cm3 |
Surface Tension | 29.5±3.0 dyne/cm |
Molar Volume | 159.3±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: | 189.8±13.0 °C at 760 mmHg |
Vapour Pressure: | 0.6±0.4 mmHg at 25°C |
Enthalpy of Vaporization: | 42.6±3.0 kJ/mol |
Flash Point: | 73.2±15.3 °C |
Index of Refraction: | 1.429 |
Molar Refractivity: | 41.1±0.3 cm3 |
#H bond acceptors: | 2 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 5 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 2.19 |
ACD/LogD (pH 5.5): | 2.31 |
ACD/BCF (pH 5.5): | 33.74 |
ACD/KOC (pH 5.5): | 431.98 |
ACD/LogD (pH 7.4): | 2.31 |
ACD/BCF (pH 7.4): | 33.74 |
ACD/KOC (pH 7.4): | 431.98 |
Polar Surface Area: | 26 Å2 |
Polarizability: | 16.3±0.5 10-24cm3 |
Surface Tension: | 29.5±3.0 dyne/cm |
Molar Volume: | 159.3±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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 192.36 (Adapted Stein & Brown method) Melting Pt (deg C): -24.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.527 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 460.9 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 937.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-004 atm-m3/mole Group Method: 1.58E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.477E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -2.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7320 Biowin2 (Non-Linear Model) : 0.9477 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8024 (weeks ) Biowin4 (Primary Survey Model) : 3.7386 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6656 Biowin6 (MITI Non-Linear Model): 0.6916 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7463 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 64 Pa (0.48 mm Hg) Log Koa (Koawin est ): 4.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.69E-008 Octanol/air (Koa) model: 1.04E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.69E-006 Mackay model : 3.75E-006 Octanol/air (Koa) model: 8.28E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.8421 E-12 cm3/molecule-sec Half-Life = 1.831 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.970 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.72E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 65.27 Log Koc: 1.815 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.051E-002 L/mol-sec Kb Half-Life at pH 8: 158.812 days Kb Half-Life at pH 7: 4.348 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.239 (BCF = 17.33) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 1.58E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 48.85 hours (2.036 days) Half-Life from Model Lake : 640.6 hours (26.69 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.03 percent Total to Air: 0.86 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.06 43.9 1000 Water 26.3 360 1000 Soil 70.5 720 1000 Sediment 0.189 3.24e+003 0 Persistence Time: 447 hr
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