4-Methyl-3-nitrobenzoic acid C8H7NO4 structure – Flashcards
Flashcard maker : Joseph Fraser
Contents
| Molecular Formula | C8H7NO4 |
| Average mass | 181.145 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 351.4±30.0 °C at 760 mmHg |
| Flash Point | 159.0±13.0 °C |
| Molar Refractivity | 44.6±0.3 cm3 |
| Polarizability | 17.7±0.5 10-24cm3 |
| Surface Tension | 60.3±3.0 dyne/cm |
| Molar Volume | 130.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 351.4±30.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 62.9±3.0 kJ/mol |
| Flash Point: | 159.0±13.0 °C |
| Index of Refraction: | 1.601 |
| Molar Refractivity: | 44.6±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.28 |
| ACD/LogD (pH 5.5): | 0.31 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 5.20 |
| ACD/LogD (pH 7.4): | -0.91 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 83 Å2 |
| Polarizability: | 17.7±0.5 10-24cm3 |
| Surface Tension: | 60.3±3.0 dyne/cm |
| Molar Volume: | 130.1±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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.90 (Adapted Stein & Brown method) Melting Pt (deg C): 118.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-005 (Modified Grain method) Subcooled liquid VP: 0.000284 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): 270.9 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 265.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.72E-010 atm-m3/mole Group Method: 4.06E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.965E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -7.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.955 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5878 Biowin2 (Non-Linear Model) : 0.7165 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6423 (weeks-months) Biowin4 (Primary Survey Model) : 3.4172 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4287 Biowin6 (MITI Non-Linear Model): 0.1197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2295 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): 0.0379 Pa (0.000284 mm Hg) Log Koa (Koawin est ): 9.955 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.92E-005 Octanol/air (Koa) model: 0.00221 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00285 Mackay model : 0.0063 Octanol/air (Koa) model: 0.15 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.8916 E-12 cm3/molecule-sec Half-Life = 11.997 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00458 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.63 Log Koc: 1.441 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: 2.24 (estimated) Volatilization from Water: Henry LC: 4.06E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.941E+006 hours (8.087E+004 days) Half-Life from Model Lake : 2.117E+007 hours (8.822E+005 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 0.00361 288 1000 Water 19.1 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 1.54e+003 hr
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