Dimethyl sebacate C12H22O4 structure – Flashcards
Flashcard maker : Margaret Bruce
Contents
| Molecular Formula | C12H22O4 |
| Average mass | 230.301 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 299.0±0.0 °C at 760 mmHg |
| Flash Point | 145.0±0.0 °C |
| Molar Refractivity | 61.2±0.3 cm3 |
| Polarizability | 24.3±0.5 10-24cm3 |
| Surface Tension | 32.8±3.0 dyne/cm |
| Molar Volume | 233.6±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: | 299.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 53.9±3.0 kJ/mol |
| Flash Point: | 145.0±0.0 °C |
| Index of Refraction: | 1.437 |
| Molar Refractivity: | 61.2±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 11 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.79 |
| ACD/LogD (pH 5.5): | 3.05 |
| ACD/BCF (pH 5.5): | 123.18 |
| ACD/KOC (pH 5.5): | 1091.47 |
| ACD/LogD (pH 7.4): | 3.05 |
| ACD/BCF (pH 7.4): | 123.18 |
| ACD/KOC (pH 7.4): | 1091.47 |
| Polar Surface Area: | 53 Å2 |
| Polarizability: | 24.3±0.5 10-24cm3 |
| Surface Tension: | 32.8±3.0 dyne/cm |
| Molar Volume: | 233.6±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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 261.71 (Adapted Stein & Brown method) Melting Pt (deg C): -27.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0111 (Modified Grain method) MP (exp database): 38 deg C Subcooled liquid VP: 0.0145 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 41.65 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 120 mg/L ( deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.731 mg/L Wat Sol (Exper. database match) = 120.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-006 atm-m3/mole Group Method: 5.11E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.076E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -3.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.257 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9863 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9706 (weeks ) Biowin4 (Primary Survey Model) : 3.9734 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1106 Biowin6 (MITI Non-Linear Model): 0.9859 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2286 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): 1.93 Pa (0.0145 mm Hg) Log Koa (Koawin est ): 7.257 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E-006 Octanol/air (Koa) model: 4.44E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.6E-005 Mackay model : 0.000124 Octanol/air (Koa) model: 0.000355 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.6258 E-12 cm3/molecule-sec Half-Life = 1.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.334 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.01E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 126.2 Log Koc: 2.101 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.032E-002 L/mol-sec Kb Half-Life at pH 8: 133.000 days Kb Half-Life at pH 7: 3.641 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.881 (BCF = 75.96) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 5.11E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1740 hours (72.51 days) Half-Life from Model Lake : 1.911E+004 hours (796.4 days) Removal In Wastewater Treatment: Total removal: 10.07 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.58 26.7 1000 Water 23.1 360 1000 Soil 74.6 720 1000 Sediment 0.757 3.24e+003 0 Persistence Time: 510 hr
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