(Nitroperoxy)methane CH3NO4 structure – Flashcards
Flashcard maker : Alicia Bennett
| Molecular Formula | CH3NO4 |
| Average mass | 93.039 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 81.1±23.0 °C at 760 mmHg |
| Flash Point | 37.4±24.6 °C |
| Molar Refractivity | 16.2±0.3 cm3 |
| Polarizability | 6.4±0.5 10-24cm3 |
| Surface Tension | 33.6±3.0 dyne/cm |
| Molar Volume | 70.5±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 81.1±23.0 °C at 760 mmHg |
| Vapour Pressure: | 92.2±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 30.8±3.0 kJ/mol |
| Flash Point: | 37.4±24.6 °C |
| Index of Refraction: | 1.376 |
| Molar Refractivity: | 16.2±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.90 |
| ACD/LogD (pH 5.5): | 1.06 |
| ACD/BCF (pH 5.5): | 3.78 |
| ACD/KOC (pH 5.5): | 90.20 |
| ACD/LogD (pH 7.4): | 1.06 |
| ACD/BCF (pH 7.4): | 3.78 |
| ACD/KOC (pH 7.4): | 90.20 |
| Polar Surface Area: | 64 Å2 |
| Polarizability: | 6.4±0.5 10-24cm3 |
| Surface Tension: | 33.6±3.0 dyne/cm |
| Molar Volume: | 70.5±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) = -0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 88.20 (Adapted Stein & Brown method) Melting Pt (deg C): -70.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 61.9 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.27e+005 log Kow used: -0.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7014e+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 : 5.78E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.317E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.50 (KowWin est) Log Kaw used: -1.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7033 Biowin2 (Non-Linear Model) : 0.8439 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9936 (weeks ) Biowin4 (Primary Survey Model) : 3.7135 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4358 Biowin6 (MITI Non-Linear Model): 0.4648 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7565 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): 7.92E+003 Pa (59.4 mm Hg) Log Koa (Koawin est ): 1.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.79E-010 Octanol/air (Koa) model: 3.29E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.37E-008 Mackay model : 3.03E-008 Octanol/air (Koa) model: 2.63E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.8296 E-12 cm3/molecule-sec Half-Life = 12.893 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.2E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.74 Log Koc: 1.376 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: -0.50 (estimated) Volatilization from Water: Henry LC: 0.000578 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.961 hours Half-Life from Model Lake : 102.3 hours (4.262 days) Removal In Wastewater Treatment: Total removal: 21.63 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.45 percent Total to Air: 20.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 34.5 309 1000 Water 45.4 360 1000 Soil 20 720 1000 Sediment 0.0833 3.24e+003 0 Persistence Time: 174 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 88.20 (Adapted Stein & Brown method) Melting Pt (deg C): -70.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 61.9 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.27e+005 log Kow used: -0.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7014e+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 : 5.78E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.317E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.50 (KowWin est) Log Kaw used: -1.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7033 Biowin2 (Non-Linear Model) : 0.8439 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9936 (weeks ) Biowin4 (Primary Survey Model) : 3.7135 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4358 Biowin6 (MITI Non-Linear Model): 0.4648 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7565 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): 7.92E+003 Pa (59.4 mm Hg) Log Koa (Koawin est ): 1.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.79E-010 Octanol/air (Koa) model: 3.29E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.37E-008 Mackay model : 3.03E-008 Octanol/air (Koa) model: 2.63E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.8296 E-12 cm3/molecule-sec Half-Life = 12.893 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.2E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.74 Log Koc: 1.376 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: -0.50 (estimated) Volatilization from Water: Henry LC: 0.000578 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.961 hours Half-Life from Model Lake : 102.3 hours (4.262 days) Removal In Wastewater Treatment: Total removal: 21.63 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.45 percent Total to Air: 20.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 34.5 309 1000 Water 45.4 360 1000 Soil 20 720 1000 Sediment 0.0833 3.24e+003 0 Persistence Time: 174 hr
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