ethotoin C11H12N2O2 structure – Flashcards
Flashcard maker : Alexandra Robertson
Contents
| Molecular Formula | C11H12N2O2 |
| Average mass | 204.225 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | |
| Flash Point | |
| Molar Refractivity | 54.8±0.3 cm3 |
| Polarizability | 21.7±0.5 10-24cm3 |
| Surface Tension | 43.2±3.0 dyne/cm |
| Molar Volume | 170.6±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | |
| Vapour Pressure: | |
| Enthalpy of Vaporization: | |
| Flash Point: | |
| Index of Refraction: | 1.555 |
| Molar Refractivity: | 54.8±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.86 |
| ACD/LogD (pH 5.5): | 1.10 |
| ACD/BCF (pH 5.5): | 4.02 |
| ACD/KOC (pH 5.5): | 94.10 |
| ACD/LogD (pH 7.4): | 1.01 |
| ACD/BCF (pH 7.4): | 3.25 |
| ACD/KOC (pH 7.4): | 76.10 |
| Polar Surface Area: | 49 Å2 |
| Polarizability: | 21.7±0.5 10-24cm3 |
| Surface Tension: | 43.2±3.0 dyne/cm |
| Molar Volume: | 170.6±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) = 1.19 Log Kow (Exper. database match) = 1.05 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.34 (Adapted Stein & Brown method) Melting Pt (deg C): 177.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-007 (Modified Grain method) MP (exp database): 94 deg C Subcooled liquid VP: 2.11E-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): 5280 log Kow used: 1.05 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.238 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.69E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.311E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (exp database) Log Kaw used: -7.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7784 Biowin2 (Non-Linear Model) : 0.8708 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7699 (weeks ) Biowin4 (Primary Survey Model) : 3.5580 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1857 Biowin6 (MITI Non-Linear Model): 0.1132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5566 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): 0.000281 Pa (2.11E-006 mm Hg) Log Koa (Koawin est ): 8.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0107 Octanol/air (Koa) model: 0.000182 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.278 Mackay model : 0.46 Octanol/air (Koa) model: 0.0144 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.4405 E-12 cm3/molecule-sec Half-Life = 0.741 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.888 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.369 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 308.6 Log Koc: 2.489 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 = 0.108 (BCF = 1.284) log Kow used: 1.05 (expkow database) Volatilization from Water: Henry LC: 3.69E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.268E+006 hours (9.448E+004 days) Half-Life from Model Lake : 2.474E+007 hours (1.031E+006 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.00868 17.8 1000 Water 34.2 360 1000 Soil 65.7 720 1000 Sediment 0.0692 3.24e+003 0 Persistence Time: 611 hr
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