N-(2,6-Dimethylphenyl)-N2-ethylglycinamide C12H18N2O structure – Flashcards
Flashcard maker : Ben Russell
| Molecular Formula | C12H18N2O |
| Average mass | 206.284 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 335.6±30.0 °C at 760 mmHg |
| Flash Point | 127.8±24.7 °C |
| Molar Refractivity | 63.0±0.3 cm3 |
| Polarizability | 25.0±0.5 10-24cm3 |
| Surface Tension | 39.6±3.0 dyne/cm |
| Molar Volume | 196.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 335.6±30.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 57.9±3.0 kJ/mol |
| Flash Point: | 127.8±24.7 °C |
| Index of Refraction: | 1.553 |
| Molar Refractivity: | 63.0±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.32 |
| ACD/LogD (pH 5.5): | -0.43 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 2.00 |
| ACD/LogD (pH 7.4): | 1.14 |
| ACD/BCF (pH 7.4): | 3.69 |
| ACD/KOC (pH 7.4): | 73.55 |
| Polar Surface Area: | 41 Å2 |
| Polarizability: | 25.0±0.5 10-24cm3 |
| Surface Tension: | 39.6±3.0 dyne/cm |
| Molar Volume: | 196.9±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) = 0.96 Log Kow (Exper. database match) = 1.32 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.04 (Adapted Stein & Brown method) Melting Pt (deg C): 137.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-006 (Modified Grain method) Subcooled liquid VP: 3.52E-005 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): 3030 log Kow used: 1.32 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11651 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.311E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (exp database) Log Kaw used: -8.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1227 Biowin2 (Non-Linear Model) : 0.9935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5638 (weeks-months) Biowin4 (Primary Survey Model) : 3.6618 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4652 Biowin6 (MITI Non-Linear Model): 0.2739 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6119 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): 0.00469 Pa (3.52E-005 mm Hg) Log Koa (Koawin est ): 10.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000639 Octanol/air (Koa) model: 0.00279 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0226 Mackay model : 0.0486 Octanol/air (Koa) model: 0.182 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.2988 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.319 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0356 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 386.5 Log Koc: 2.587 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 = 0.316 (BCF = 2.072) log Kow used: 1.32 (expkow database) Volatilization from Water: Henry LC: 4.5E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.869E+007 hours (7.786E+005 days) Half-Life from Model Lake : 2.039E+008 hours (8.494E+006 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.000557 2.64 1000 Water 36.2 900 1000 Soil 63.7 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.13e+003 hr
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