Methyl 3-nitrobenzoate C8H7NO4 structure – Flashcards
Flashcard maker : Charles Clay
Contents
| Molecular Formula | C8H7NO4 |
| Average mass | 181.145 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 284.7±13.0 °C at 760 mmHg |
| Flash Point | 136.8±21.8 °C |
| Molar Refractivity | 44.6±0.3 cm3 |
| Polarizability | 17.7±0.5 10-24cm3 |
| Surface Tension | 48.7±3.0 dyne/cm |
| Molar Volume | 139.2±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 284.7±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.4±3.0 kJ/mol |
| Flash Point: | 136.8±21.8 °C |
| Index of Refraction: | 1.554 |
| Molar Refractivity: | 44.6±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.82 |
| ACD/LogD (pH 5.5): | 1.91 |
| ACD/BCF (pH 5.5): | 16.75 |
| ACD/KOC (pH 5.5): | 261.74 |
| ACD/LogD (pH 7.4): | 1.91 |
| ACD/BCF (pH 7.4): | 16.75 |
| ACD/KOC (pH 7.4): | 261.74 |
| Polar Surface Area: | 72 Å2 |
| Polarizability: | 17.7±0.5 10-24cm3 |
| Surface Tension: | 48.7±3.0 dyne/cm |
| Molar Volume: | 139.2±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) = 1.65 Log Kow (Exper. database match) = 1.89 Exper. Ref: Sotomatsu,T et al. (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.95 (Adapted Stein & Brown method) Melting Pt (deg C): 71.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00159 (Modified Grain method) MP (exp database): 78 deg C BP (exp database): 279 @ 60 mm Hg deg C Subcooled liquid VP: 0.00506 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): 538.5 log Kow used: 1.89 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1869.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-007 atm-m3/mole Group Method: 1.51E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.038E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (exp database) Log Kaw used: -5.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5304 Biowin2 (Non-Linear Model) : 0.8816 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7695 (weeks ) Biowin4 (Primary Survey Model) : 3.7070 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3627 Biowin6 (MITI Non-Linear Model): 0.1033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3326 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): 0.675 Pa (0.00506 mm Hg) Log Koa (Koawin est ): 7.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.45E-006 Octanol/air (Koa) model: 3.4E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000161 Mackay model : 0.000356 Octanol/air (Koa) model: 0.000272 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.2959 E-12 cm3/molecule-sec Half-Life = 36.148 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000258 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 89.41 Log Koc: 1.951 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.432E+000 L/mol-sec Kb Half-Life at pH 8: 5.604 days Kb Half-Life at pH 7: 56.038 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.755 (BCF = 5.692) log Kow used: 1.89 (expkow database) Volatilization from Water: Henry LC: 1.51E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5220 hours (217.5 days) Half-Life from Model Lake : 5.706E+004 hours (2377 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.05 868 1000 Water 26.4 360 1000 Soil 71.5 720 1000 Sediment 0.0832 3.24e+003 0 Persistence Time: 595 hr
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