Sebacoyl chloride C10H16Cl2O2 structure – Flashcards
Flashcard maker : Kenneth Wheeler
Contents
| Molecular Formula | C10H16Cl2O2 |
| Average mass | 239.139 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 306.1±0.0 °C at 760 mmHg |
| Flash Point | 151.4±21.2 °C |
| Molar Refractivity | 58.1±0.3 cm3 |
| Polarizability | 23.0±0.5 10-24cm3 |
| Surface Tension | 36.3±3.0 dyne/cm |
| Molar Volume | 210.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 306.1±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.7±3.0 kJ/mol |
| Flash Point: | 151.4±21.2 °C |
| Index of Refraction: | 1.464 |
| Molar Refractivity: | 58.1±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 9 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.35 |
| ACD/LogD (pH 5.5): | 3.28 |
| ACD/BCF (pH 5.5): | 184.07 |
| ACD/KOC (pH 5.5): | 1455.07 |
| ACD/LogD (pH 7.4): | 3.28 |
| ACD/BCF (pH 7.4): | 184.07 |
| ACD/KOC (pH 7.4): | 1455.07 |
| Polar Surface Area: | 34 Å2 |
| Polarizability: | 23.0±0.5 10-24cm3 |
| Surface Tension: | 36.3±3.0 dyne/cm |
| Molar Volume: | 210.6±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) = 1.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 291.23 (Adapted Stein & Brown method) Melting Pt (deg C): 72.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00557 (Modified Grain method) MP (exp database): -2.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1036 log Kow used: 1.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 742.44 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 : 4.36E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.692E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (KowWin est) Log Kaw used: -2.749 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6337 Biowin2 (Non-Linear Model) : 0.4044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6707 (weeks-months) Biowin4 (Primary Survey Model) : 3.5027 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3960 Biowin6 (MITI Non-Linear Model): 0.2805 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0440 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): 0.743 Pa (0.00557 mm Hg) Log Koa (Koawin est ): 4.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.04E-006 Octanol/air (Koa) model: 6.3E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000146 Mackay model : 0.000323 Octanol/air (Koa) model: 5.04E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.7669 E-12 cm3/molecule-sec Half-Life = 0.724 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.692 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000234 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 55.79 Log Koc: 1.747 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 = 0.579 (BCF = 3.793) log Kow used: 1.66 (estimated) Volatilization from Water: Henry LC: 4.36E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 22.34 hours Half-Life from Model Lake : 373.4 hours (15.56 days) Removal In Wastewater Treatment: Total removal: 4.29 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 percent Total to Air: 2.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.86 17.4 1000 Water 38.1 900 1000 Soil 59.9 1.8e+003 1000 Sediment 0.107 8.1e+003 0 Persistence Time: 546 hr
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