Tetranitromethane CN4O8 structure – Flashcards
Flashcard maker : Isabel Padilla
Contents
| Molecular Formula | CN4O8 |
| Average mass | 196.033 Da |
| Density | 2.0±0.1 g/cm3 |
| Boiling Point | 126.2±35.0 °C at 760 mmHg |
| Flash Point | 20.0±18.7 °C |
| Molar Refractivity | 30.7±0.3 cm3 |
| Polarizability | 12.2±0.5 10-24cm3 |
| Surface Tension | 96.1±3.0 dyne/cm |
| Molar Volume | 96.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 2.0±0.1 g/cm3 |
| Boiling Point: | 126.2±35.0 °C at 760 mmHg |
| Vapour Pressure: | 11.8±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 36.4±3.0 kJ/mol |
| Flash Point: | 20.0±18.7 °C |
| Index of Refraction: | 1.552 |
| Molar Refractivity: | 30.7±0.3 cm3 |
| #H bond acceptors: | 12 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 2 |
| ACD/LogP: | 8.49 |
| ACD/LogD (pH 5.5): | 4.17 |
| ACD/BCF (pH 5.5): | 867.79 |
| ACD/KOC (pH 5.5): | 4414.86 |
| ACD/LogD (pH 7.4): | 4.17 |
| ACD/BCF (pH 7.4): | 867.79 |
| ACD/KOC (pH 7.4): | 4414.86 |
| Polar Surface Area: | 183 Å2 |
| Polarizability: | 12.2±0.5 10-24cm3 |
| Surface Tension: | 96.1±3.0 dyne/cm |
| Molar Volume: | 96.2±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) = -3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.68 (Adapted Stein & Brown method) Melting Pt (deg C): 179.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-010 (Modified Grain method) Subcooled liquid VP: 2.46E-008 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): 1e+006 log Kow used: -3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2766e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.37E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.566E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.62 (KowWin est) Log Kaw used: -21.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.128 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4698 Biowin2 (Non-Linear Model) : 0.1806 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5516 (weeks-months) Biowin4 (Primary Survey Model) : 3.4100 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1843 Biowin6 (MITI Non-Linear Model): 0.0753 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0642 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): 3.28E-006 Pa (2.46E-008 mm Hg) Log Koa (Koawin est ): 18.128 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.915 Octanol/air (Koa) model: 3.3E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3900 E-12 cm3/molecule-sec Half-Life = 27.426 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 202.2 Log Koc: 2.306 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: -3.62 (estimated) Volatilization from Water: Henry LC: 4.37E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.881E+020 hours (7.836E+018 days) Half-Life from Model Lake : 2.052E+021 hours (8.548E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.75e-015 658 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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