Benzaldehyde, (2,4-dinitrophenyl)hydrazone C13H10N4O4 structure – Flashcards
Flashcard maker : Clarence Louder
| Molecular Formula | C13H10N4O4 |
| Average mass | 286.243 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 458.5±45.0 °C at 760 mmHg |
| Flash Point | 231.1±28.7 °C |
| Molar Refractivity | 74.8±0.5 cm3 |
| Polarizability | 29.6±0.5 10-24cm3 |
| Surface Tension | 62.8±7.0 dyne/cm |
| Molar Volume | 205.0±7.0 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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 458.5±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 71.9±3.0 kJ/mol |
| Flash Point: | 231.1±28.7 °C |
| Index of Refraction: | 1.650 |
| Molar Refractivity: | 74.8±0.5 cm3 |
| #H bond acceptors: | 8 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.89 |
| ACD/LogD (pH 5.5): | 4.07 |
| ACD/BCF (pH 5.5): | 731.74 |
| ACD/KOC (pH 5.5): | 3907.57 |
| ACD/LogD (pH 7.4): | 4.07 |
| ACD/BCF (pH 7.4): | 731.63 |
| ACD/KOC (pH 7.4): | 3906.99 |
| Polar Surface Area: | 116 Å2 |
| Polarizability: | 29.6±0.5 10-24cm3 |
| Surface Tension: | 62.8±7.0 dyne/cm |
| Molar Volume: | 205.0±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) = 0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.30 (Adapted Stein & Brown method) Melting Pt (deg C): 255.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.51E-016 (Modified Grain method) Subcooled liquid VP: 2.76E-013 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): 1700 log Kow used: 0.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.651 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.892E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.64 (KowWin est) Log Kaw used: -19.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.780 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4338 Biowin2 (Non-Linear Model) : 0.1443 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4168 (weeks-months) Biowin4 (Primary Survey Model) : 3.3298 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2833 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3279 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): 3.68E-011 Pa (2.76E-013 mm Hg) Log Koa (Koawin est ): 19.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.15E+004 Octanol/air (Koa) model: 1.48E+007 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 = 7.7058 E-12 cm3/molecule-sec Half-Life = 1.388 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.657 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 : 3.732E+004 Log Koc: 4.572 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: 0.64 (estimated) Volatilization from Water: Henry LC: 1.77E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.606E+017 hours (2.336E+016 days) Half-Life from Model Lake : 6.116E+018 hours (2.548E+017 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.33e-007 33.3 1000 Water 43.7 900 1000 Soil 56.3 1.8e+003 1000 Sediment 0.0874 8.1e+003 0 Persistence Time: 1.01e+003 hr
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