Isobutyl nitrite C4H9NO2 structure – Flashcards
Flashcard maker : Owen Clarke
Contents
| Molecular Formula | C4H9NO2 |
| Average mass | 103.120 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 70.5±9.0 °C at 760 mmHg |
| Flash Point | -21.1±0.0 °C |
| Molar Refractivity | 25.9±0.5 cm3 |
| Polarizability | 10.3±0.5 10-24cm3 |
| Surface Tension | 28.5±7.0 dyne/cm |
| Molar Volume | 103.2±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 70.5±9.0 °C at 760 mmHg |
| Vapour Pressure: | 140.0±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 29.9±3.0 kJ/mol |
| Flash Point: | -21.1±0.0 °C |
| Index of Refraction: | 1.416 |
| Molar Refractivity: | 25.9±0.5 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.92 |
| ACD/LogD (pH 5.5): | 1.54 |
| ACD/BCF (pH 5.5): | 8.70 |
| ACD/KOC (pH 5.5): | 163.72 |
| ACD/LogD (pH 7.4): | 1.54 |
| ACD/BCF (pH 7.4): | 8.70 |
| ACD/KOC (pH 7.4): | 163.72 |
| Polar Surface Area: | 39 Å2 |
| Polarizability: | 10.3±0.5 10-24cm3 |
| Surface Tension: | 28.5±7.0 dyne/cm |
| Molar Volume: | 103.2±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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 66.62 (Adapted Stein & Brown method) Melting Pt (deg C): -47.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 149 (Mean VP of Antoine & Grain methods) BP (exp database): 67 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1289 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 935.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.568E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -2.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.484 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6985 Biowin2 (Non-Linear Model) : 0.8241 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9713 (weeks ) Biowin4 (Primary Survey Model) : 3.6990 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4049 Biowin6 (MITI Non-Linear Model): 0.4793 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5371 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): 1.95E+004 Pa (146 mm Hg) Log Koa (Koawin est ): 4.484 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E-010 Octanol/air (Koa) model: 7.48E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.57E-009 Mackay model : 1.23E-008 Octanol/air (Koa) model: 5.99E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0575 E-12 cm3/molecule-sec Half-Life = 3.498 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 41.979 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.95E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 230.3 Log Koc: 2.362 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 = 1.057 (BCF = 11.39) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 0.000153 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.922 hours Half-Life from Model Lake : 138.8 hours (5.785 days) Removal In Wastewater Treatment: Total removal: 9.46 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.37 percent Total to Air: 7.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.39 84 1000 Water 26.1 360 1000 Soil 66.3 720 1000 Sediment 0.131 3.24e+003 0 Persistence Time: 363 hr
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