TOLMETIN C15H15NO3 structure – Flashcards
Flashcard maker : Darryl Wooten
| Molecular Formula | C15H15NO3 |
| Average mass | 257.284 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 483.2±40.0 °C at 760 mmHg |
| Flash Point | 246.0±27.3 °C |
| Molar Refractivity | 72.7±0.5 cm3 |
| Polarizability | 28.8±0.5 10-24cm3 |
| Surface Tension | 43.6±7.0 dyne/cm |
| Molar Volume | 218.0±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 483.2±40.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 78.8±3.0 kJ/mol |
| Flash Point: | 246.0±27.3 °C |
| Index of Refraction: | 1.582 |
| Molar Refractivity: | 72.7±0.5 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.55 |
| ACD/LogD (pH 5.5): | 1.10 |
| ACD/BCF (pH 5.5): | 1.98 |
| ACD/KOC (pH 5.5): | 24.24 |
| ACD/LogD (pH 7.4): | -0.68 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 59 Å2 |
| Polarizability: | 28.8±0.5 10-24cm3 |
| Surface Tension: | 43.6±7.0 dyne/cm |
| Molar Volume: | 218.0±7.0 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) = 2.56 Log Kow (Exper. database match) = 2.79 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.86 (Adapted Stein & Brown method) Melting Pt (deg C): 168.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-007 (Modified Grain method) MP (exp database): 156 dec deg C Subcooled liquid VP: 4.04E-006 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): 221.7 log Kow used: 2.79 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1196.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.32E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.825E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (exp database) Log Kaw used: -10.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.378 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8139 Biowin2 (Non-Linear Model) : 0.6681 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8230 (weeks ) Biowin4 (Primary Survey Model) : 3.7028 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2811 Biowin6 (MITI Non-Linear Model): 0.1180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5147 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): 0.000539 Pa (4.04E-006 mm Hg) Log Koa (Koawin est ): 13.378 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00557 Octanol/air (Koa) model: 5.86 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.167 Mackay model : 0.308 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.4559 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.744 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.238 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 252.7 Log Koc: 2.403 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 = 0.500 (BCF = 3.162) log Kow used: 2.79 (expkow database) Volatilization from Water: Henry LC: 6.32E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.486E+009 hours (6.192E+007 days) Half-Life from Model Lake : 1.621E+010 hours (6.754E+008 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.33e-005 1.49 1000 Water 17.4 360 1000 Soil 82.4 720 1000 Sediment 0.199 3.24e+003 0 Persistence Time: 767 hr
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