2-Pentanone 2,4-dinitrophenylhydrazone C11H14N4O4 structure – Flashcards
Flashcard maker : Carmen Dawson
| Molecular Formula | C11H14N4O4 |
| Average mass | 266.253 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 393.9±52.0 °C at 760 mmHg |
| Flash Point | 192.0±30.7 °C |
| Molar Refractivity | 67.7±0.5 cm3 |
| Polarizability | 26.9±0.5 10-24cm3 |
| Surface Tension | 53.4±7.0 dyne/cm |
| Molar Volume | 199.6±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 393.9±52.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 64.4±3.0 kJ/mol |
| Flash Point: | 192.0±30.7 °C |
| Index of Refraction: | 1.594 |
| Molar Refractivity: | 67.7±0.5 cm3 |
| #H bond acceptors: | 8 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.10 |
| ACD/LogD (pH 5.5): | 3.43 |
| ACD/BCF (pH 5.5): | 237.29 |
| ACD/KOC (pH 5.5): | 1744.48 |
| ACD/LogD (pH 7.4): | 3.43 |
| ACD/BCF (pH 7.4): | 237.62 |
| ACD/KOC (pH 7.4): | 1746.89 |
| Polar Surface Area: | 116 Å2 |
| Polarizability: | 26.9±0.5 10-24cm3 |
| Surface Tension: | 53.4±7.0 dyne/cm |
| Molar Volume: | 199.6±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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.39 (Adapted Stein & Brown method) Melting Pt (deg C): 236.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-014 (Modified Grain method) Subcooled liquid VP: 5.24E-012 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): 359.6 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.175 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.81E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.699E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -17.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3153 Biowin2 (Non-Linear Model) : 0.0357 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4390 (weeks-months) Biowin4 (Primary Survey Model) : 3.3538 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1555 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2091 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): 6.99E-010 Pa (5.24E-012 mm Hg) Log Koa (Koawin est ): 19.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.29E+003 Octanol/air (Koa) model: 3.2E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.0363 E-12 cm3/molecule-sec Half-Life = 2.650 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 31.800 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9429 Log Koc: 3.974 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 = 0.501 (BCF = 3.166) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 6.81E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.406E+016 hours (5.856E+014 days) Half-Life from Model Lake : 1.533E+017 hours (6.389E+015 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 2.04e-007 63.6 1000 Water 31.7 900 1000 Soil 68.2 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.21e+003 hr
Click to predict properties on the Chemicalize site
