Tridecylic acid C13H26O2 structure – Flashcards
Flashcard maker : Brooke Sharp
Contents
| Molecular Formula | C13H26O2 |
| Average mass | 214.344 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 308.2±5.0 °C at 760 mmHg |
| Flash Point | 139.6±12.5 °C |
| Molar Refractivity | 63.8±0.3 cm3 |
| Polarizability | 25.3±0.5 10-24cm3 |
| Surface Tension | 33.3±3.0 dyne/cm |
| Molar Volume | 237.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 308.2±5.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 58.0±3.0 kJ/mol |
| Flash Point: | 139.6±12.5 °C |
| Index of Refraction: | 1.450 |
| Molar Refractivity: | 63.8±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 11 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.56 |
| ACD/LogD (pH 5.5): | 4.27 |
| ACD/BCF (pH 5.5): | 669.39 |
| ACD/KOC (pH 5.5): | 2178.86 |
| ACD/LogD (pH 7.4): | 2.48 |
| ACD/BCF (pH 7.4): | 10.74 |
| ACD/KOC (pH 7.4): | 34.96 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 25.3±0.5 10-24cm3 |
| Surface Tension: | 33.3±3.0 dyne/cm |
| Molar Volume: | 237.7±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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.50 (Adapted Stein & Brown method) Melting Pt (deg C): 91.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00067 (Modified Grain method) MP (exp database): 44.5 deg C BP (exp database): 312.4 deg C VP (exp database): 1.26E-05 mm Hg at 25 deg C Subcooled liquid VP: 1.96E-005 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.88 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 33 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4091 mg/L Wat Sol (Exper. database match) = 33.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-005 atm-m3/mole Group Method: 1.31E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.005E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -3.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.785 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8266 Biowin2 (Non-Linear Model) : 0.9207 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3884 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1931 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7996 Biowin6 (MITI Non-Linear Model): 0.9017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9114 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): 0.00261 Pa (1.96E-005 mm Hg) Log Koa (Koawin est ): 8.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00115 Octanol/air (Koa) model: 0.00015 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0398 Mackay model : 0.0841 Octanol/air (Koa) model: 0.0118 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4152 E-12 cm3/molecule-sec Half-Life = 0.694 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.326 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.062 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 546.9 Log Koc: 2.738 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 = 0.750 (BCF = 5.623) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 1.31E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 66.93 hours (2.789 days) Half-Life from Model Lake : 852.9 hours (35.54 days) Removal In Wastewater Treatment: Total removal: 88.16 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.37 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.64 16.7 1000 Water 16.3 208 1000 Soil 50.6 416 1000 Sediment 31.5 1.87e+003 0 Persistence Time: 397 hr
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