ETHYL 3,5-DINITROBENZOATE C9H8N2O6 structure – Flashcards
Flashcard maker : Clarence Louder
Contents
| Molecular Formula | C9H8N2O6 |
| Average mass | 240.170 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 367.1±22.0 °C at 760 mmHg |
| Flash Point | 171.8±24.3 °C |
| Molar Refractivity | 55.8±0.3 cm3 |
| Polarizability | 22.1±0.5 10-24cm3 |
| Surface Tension | 58.3±3.0 dyne/cm |
| Molar Volume | 167.5±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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 367.1±22.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 61.4±3.0 kJ/mol |
| Flash Point: | 171.8±24.3 °C |
| Index of Refraction: | 1.580 |
| Molar Refractivity: | 55.8±0.3 cm3 |
| #H bond acceptors: | 8 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.91 |
| ACD/LogD (pH 5.5): | 2.05 |
| ACD/BCF (pH 5.5): | 21.13 |
| ACD/KOC (pH 5.5): | 308.99 |
| ACD/LogD (pH 7.4): | 2.05 |
| ACD/BCF (pH 7.4): | 21.13 |
| ACD/KOC (pH 7.4): | 308.99 |
| Polar Surface Area: | 118 Å2 |
| Polarizability: | 22.1±0.5 10-24cm3 |
| Surface Tension: | 58.3±3.0 dyne/cm |
| Molar Volume: | 167.5±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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.84 (Adapted Stein & Brown method) Melting Pt (deg C): 124.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-005 (Modified Grain method) MP (exp database): 94 deg C Subcooled liquid VP: 8.14E-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): 233.7 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 289.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.17E-010 atm-m3/mole Group Method: 1.69E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.366E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -7.533 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1973 Biowin2 (Non-Linear Model) : 0.2076 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4694 (weeks-months) Biowin4 (Primary Survey Model) : 3.5134 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0407 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2399 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): 0.0109 Pa (8.14E-005 mm Hg) Log Koa (Koawin est ): 9.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000276 Octanol/air (Koa) model: 0.000746 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00989 Mackay model : 0.0216 Octanol/air (Koa) model: 0.0564 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6650 E-12 cm3/molecule-sec Half-Life = 6.424 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 77.086 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0158 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 190.2 Log Koc: 2.279 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.842E+001 L/mol-sec Kb Half-Life at pH 8: 3.976 hours Kb Half-Life at pH 7: 1.657 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.805 (BCF = 6.384) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 1.69E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.369E+005 hours (2.237E+004 days) Half-Life from Model Lake : 5.857E+006 hours (2.44E+005 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 0.0165 154 1000 Water 24 900 1000 Soil 75.9 1.8e+003 1000 Sediment 0.0875 8.1e+003 0 Persistence Time: 1.39e+003 hr
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