Diethylformamide C5H11NO structure – Flashcards
Flashcard maker : Isabel Padilla
Contents
| Molecular Formula | C5H11NO |
| Average mass | 101.147 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 177.5±0.0 °C at 760 mmHg |
| Flash Point | 60.6±0.0 °C |
| Molar Refractivity | 29.1±0.3 cm3 |
| Polarizability | 11.5±0.5 10-24cm3 |
| Surface Tension | 27.8±3.0 dyne/cm |
| Molar Volume | 115.6±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 177.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 1.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.4±3.0 kJ/mol |
| Flash Point: | 60.6±0.0 °C |
| Index of Refraction: | 1.418 |
| Molar Refractivity: | 29.1±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.05 |
| ACD/LogD (pH 5.5): | 0.19 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 30.05 |
| ACD/LogD (pH 7.4): | 0.19 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 30.05 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 11.5±0.5 10-24cm3 |
| Surface Tension: | 27.8±3.0 dyne/cm |
| Molar Volume: | 115.6±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) = 0.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 162.34 (Adapted Stein & Brown method) Melting Pt (deg C): -7.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09 (Mean VP of Antoine & Grain methods) BP (exp database): 177.5 deg C VP (exp database): 1.21E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.055e+005 log Kow used: 0.05 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2272e+005 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.375E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.05 (KowWin est) Log Kaw used: -5.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9095 Biowin2 (Non-Linear Model) : 0.9861 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9214 (weeks ) Biowin4 (Primary Survey Model) : 3.9072 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6375 Biowin6 (MITI Non-Linear Model): 0.8005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1610 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): 161 Pa (1.21 mm Hg) Log Koa (Koawin est ): 5.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E-008 Octanol/air (Koa) model: 5.19E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.72E-007 Mackay model : 1.49E-006 Octanol/air (Koa) model: 4.15E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.7070 E-12 cm3/molecule-sec Half-Life = 0.327 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.924 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.08E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.001 Log Koc: 0.954 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: 0.05 (estimated) Volatilization from Water: Henry LC: 1.3E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4531 hours (188.8 days) Half-Life from Model Lake : 4.951E+004 hours (2063 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.788 7.85 1000 Water 45.2 360 1000 Soil 53.9 720 1000 Sediment 0.0836 3.24e+003 0 Persistence Time: 382 hr
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