Tetryl C7H5N5O8 structure – Flashcards
Flashcard maker : Donna Chou
Contents
| Molecular Formula | C7H5N5O8 |
| Average mass | 287.143 Da |
| Density | 1.8±0.1 g/cm3 |
| Boiling Point | 503.7±50.0 °C at 760 mmHg |
| Flash Point | 258.4±30.1 °C |
| Molar Refractivity | 61.6±0.3 cm3 |
| Polarizability | 24.4±0.5 10-24cm3 |
| Surface Tension | 93.0±3.0 dyne/cm |
| Molar Volume | 159.2±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: | 1.8±0.1 g/cm3 |
| Boiling Point: | 503.7±50.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 77.3±3.0 kJ/mol |
| Flash Point: | 258.4±30.1 °C |
| Index of Refraction: | 1.701 |
| Molar Refractivity: | 61.6±0.3 cm3 |
| #H bond acceptors: | 13 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 1.49 |
| ACD/LogD (pH 5.5): | 1.25 |
| ACD/BCF (pH 5.5): | 5.21 |
| ACD/KOC (pH 5.5): | 113.44 |
| ACD/LogD (pH 7.4): | 1.25 |
| ACD/BCF (pH 7.4): | 5.21 |
| ACD/KOC (pH 7.4): | 113.44 |
| Polar Surface Area: | 187 Å2 |
| Polarizability: | 24.4±0.5 10-24cm3 |
| Surface Tension: | 93.0±3.0 dyne/cm |
| Molar Volume: | 159.2±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) = -0.56 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): 4.295e+004 log Kow used: -0.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1033.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.79E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.512E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.56 (KowWin est) Log Kaw used: -18.943 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0003 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2232 (months ) Biowin4 (Primary Survey Model) : 3.2152 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5127 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3002 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 ): 18.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.15E+004 Octanol/air (Koa) model: 5.93E+005 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 = 1.2665 E-12 cm3/molecule-sec Half-Life = 8.446 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 101.347 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 : 2141 Log Koc: 3.331 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: -0.56 (estimated) Volatilization from Water: Henry LC: 2.79E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.562E+017 hours (1.484E+016 days) Half-Life from Model Lake : 3.886E+018 hours (1.619E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.81e-007 203 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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