N,N-Dimethylbutanamide C6H13NO structure – Flashcards
Flashcard maker : Sean Hill
Contents
| Molecular Formula | C6H13NO |
| Average mass | 115.174 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 186.5±0.0 °C at 760 mmHg |
| Flash Point | 69.3±9.6 °C |
| Molar Refractivity | 33.6±0.3 cm3 |
| Polarizability | 13.3±0.5 10-24cm3 |
| Surface Tension | 27.3±3.0 dyne/cm |
| Molar Volume | 131.9±3.0 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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 186.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.7±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 42.3±3.0 kJ/mol |
| Flash Point: | 69.3±9.6 °C |
| Index of Refraction: | 1.423 |
| Molar Refractivity: | 33.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.32 |
| ACD/LogD (pH 5.5): | 0.63 |
| ACD/BCF (pH 5.5): | 1.78 |
| ACD/KOC (pH 5.5): | 52.52 |
| ACD/LogD (pH 7.4): | 0.63 |
| ACD/BCF (pH 7.4): | 1.78 |
| ACD/KOC (pH 7.4): | 52.52 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 13.3±0.5 10-24cm3 |
| Surface Tension: | 27.3±3.0 dyne/cm |
| Molar Volume: | 131.9±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) = 0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 181.52 (Adapted Stein & Brown method) Melting Pt (deg C): -4.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.721 (Mean VP of Antoine & Grain methods) MP (exp database): -40 deg C BP (exp database): 186 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.929e+004 log Kow used: 0.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 98726 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.50E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.781E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.50 (KowWin est) Log Kaw used: -5.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.911 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9029 Biowin2 (Non-Linear Model) : 0.9831 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8904 (weeks ) Biowin4 (Primary Survey Model) : 3.8870 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5962 Biowin6 (MITI Non-Linear Model): 0.7318 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0815 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): 87.5 Pa (0.656 mm Hg) Log Koa (Koawin est ): 5.911 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.43E-008 Octanol/air (Koa) model: 2E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.24E-006 Mackay model : 2.74E-006 Octanol/air (Koa) model: 1.6E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.7867 E-12 cm3/molecule-sec Half-Life = 0.515 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.175 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.99E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 33.19 Log Koc: 1.521 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: 0.50 (estimated) Volatilization from Water: Henry LC: 9.5E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6615 hours (275.6 days) Half-Life from Model Lake : 7.226E+004 hours (3011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.911 12.4 1000 Water 42.7 360 1000 Soil 56.3 720 1000 Sediment 0.0805 3.24e+003 0 Persistence Time: 418 hr
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