Heptanoyl chloride C7H13ClO structure – Flashcards
Flashcard maker : Kolby Cobb
Contents
| Molecular Formula | C7H13ClO |
| Average mass | 148.630 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 174.4±3.0 °C at 760 mmHg |
| Flash Point | 67.7±7.4 °C |
| Molar Refractivity | 39.4±0.3 cm3 |
| Polarizability | 15.6±0.5 10-24cm3 |
| Surface Tension | 29.0±3.0 dyne/cm |
| Molar Volume | 152.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 174.4±3.0 °C at 760 mmHg |
| Vapour Pressure: | 1.2±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.1±3.0 kJ/mol |
| Flash Point: | 67.7±7.4 °C |
| Index of Refraction: | 1.429 |
| Molar Refractivity: | 39.4±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.11 |
| ACD/LogD (pH 5.5): | 3.12 |
| ACD/BCF (pH 5.5): | 139.49 |
| ACD/KOC (pH 5.5): | 1193.09 |
| ACD/LogD (pH 7.4): | 3.12 |
| ACD/BCF (pH 7.4): | 139.49 |
| ACD/KOC (pH 7.4): | 1193.09 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 15.6±0.5 10-24cm3 |
| Surface Tension: | 29.0±3.0 dyne/cm |
| Molar Volume: | 152.6±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) = 1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 174.23 (Adapted Stein & Brown method) Melting Pt (deg C): -18.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4 (Mean VP of Antoine & Grain methods) MP (exp database): -83.8 deg C BP (exp database): 145 deg C VP (exp database): 4.46E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1557 log Kow used: 1.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1529.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.039E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (KowWin est) Log Kaw used: -0.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7852 Biowin2 (Non-Linear Model) : 0.9394 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1690 (weeks ) Biowin4 (Primary Survey Model) : 3.9024 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5174 Biowin6 (MITI Non-Linear Model): 0.5991 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5687 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): 59.5 Pa (0.446 mm Hg) Log Koa (Koawin est ): 2.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.04E-008 Octanol/air (Koa) model: 2.09E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.82E-006 Mackay model : 4.04E-006 Octanol/air (Koa) model: 1.68E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.6996 E-12 cm3/molecule-sec Half-Life = 1.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.754 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.93E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 49.43 Log Koc: 1.694 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 = 0.827 (BCF = 6.718) log Kow used: 1.98 (estimated) Volatilization from Water: Henry LC: 0.00274 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.505 hours Half-Life from Model Lake : 118.6 hours (4.943 days) Removal In Wastewater Treatment: Total removal: 52.99 percent Total biodegradation: 0.06 percent Total sludge adsorption: 1.27 percent Total to Air: 51.67 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 19 29.5 1000 Water 53.5 360 1000 Soil 27.2 720 1000 Sediment 0.185 3.24e+003 0 Persistence Time: 122 hr
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