1-Isobutyl-2-nitrobenzene C10H13NO2 structure – Flashcards
Flashcard maker : Noel Macdonald
Contents
| Molecular Formula | C10H13NO2 |
| Average mass | 179.216 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 250.0±9.0 °C at 760 mmHg |
| Flash Point | 96.7±11.5 °C |
| Molar Refractivity | 51.6±0.3 cm3 |
| Polarizability | 20.4±0.5 10-24cm3 |
| Surface Tension | 38.2±3.0 dyne/cm |
| Molar Volume | 167.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 250.0±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.8±3.0 kJ/mol |
| Flash Point: | 96.7±11.5 °C |
| Index of Refraction: | 1.528 |
| Molar Refractivity: | 51.6±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.82 |
| ACD/LogD (pH 5.5): | 3.81 |
| ACD/BCF (pH 5.5): | 462.29 |
| ACD/KOC (pH 5.5): | 2812.88 |
| ACD/LogD (pH 7.4): | 3.81 |
| ACD/BCF (pH 7.4): | 462.29 |
| ACD/KOC (pH 7.4): | 2812.88 |
| Polar Surface Area: | 46 Å2 |
| Polarizability: | 20.4±0.5 10-24cm3 |
| Surface Tension: | 38.2±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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.09 (Adapted Stein & Brown method) Melting Pt (deg C): 60.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00484 (Modified Grain method) Subcooled liquid VP: 0.0104 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): 13.98 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.123 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.49E-005 atm-m3/mole Group Method: 1.77E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.164E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -2.649 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4119 Biowin2 (Non-Linear Model) : 0.1873 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5587 (weeks-months) Biowin4 (Primary Survey Model) : 3.4123 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0813 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2065 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): 1.39 Pa (0.0104 mm Hg) Log Koa (Koawin est ): 6.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E-006 Octanol/air (Koa) model: 6.3E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.81E-005 Mackay model : 0.000173 Octanol/air (Koa) model: 5.04E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.4751 E-12 cm3/molecule-sec Half-Life = 2.390 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.681 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000126 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1738 Log Koc: 3.240 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 = 2.194 (BCF = 156.1) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 0.000177 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.794 hours Half-Life from Model Lake : 175.5 hours (7.311 days) Removal In Wastewater Treatment: Total removal: 26.11 percent Total biodegradation: 0.23 percent Total sludge adsorption: 19.50 percent Total to Air: 6.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.13 57.4 1000 Water 12.3 900 1000 Soil 83.9 1.8e+003 1000 Sediment 1.65 8.1e+003 0 Persistence Time: 987 hr
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