3,5-Dinitrobenzoic acid C7H4N2O6 structure – Flashcards
Flashcard maker : Sonia Kelly
Contents
| Molecular Formula | C7H4N2O6 |
| Average mass | 212.117 Da |
| Density | 1.7±0.1 g/cm3 |
| Boiling Point | 395.5±32.0 °C at 760 mmHg |
| Flash Point | 179.2±13.6 °C |
| Molar Refractivity | 46.3±0.3 cm3 |
| Polarizability | 18.3±0.5 10-24cm3 |
| Surface Tension | 84.0±3.0 dyne/cm |
| Molar Volume | 125.6±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: | 1.7±0.1 g/cm3 |
| Boiling Point: | 395.5±32.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 68.1±3.0 kJ/mol |
| Flash Point: | 179.2±13.6 °C |
| Index of Refraction: | 1.658 |
| Molar Refractivity: | 46.3±0.3 cm3 |
| #H bond acceptors: | 8 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.69 |
| ACD/LogD (pH 5.5): | -0.88 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -1.42 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 129 Å2 |
| Polarizability: | 18.3±0.5 10-24cm3 |
| Surface Tension: | 84.0±3.0 dyne/cm |
| Molar Volume: | 125.6±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) = 1.51 Log Kow (Exper. database match) = 1.55 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.30 (Adapted Stein & Brown method) Melting Pt (deg C): 147.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-007 (Modified Grain method) MP (exp database): 205 deg C Subcooled liquid VP: 2.49E-005 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): 732.2 log Kow used: 1.55 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1350 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 418.92 mg/L Wat Sol (Exper. database match) = 1350.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-012 atm-m3/mole Group Method: 3.15E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.182E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (exp database) Log Kaw used: -10.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.711 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2133 Biowin2 (Non-Linear Model) : 0.0693 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4791 (weeks-months) Biowin4 (Primary Survey Model) : 3.3327 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1075 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3872 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): 0.00332 Pa (2.49E-005 mm Hg) Log Koa (Koawin est ): 11.711 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000904 Octanol/air (Koa) model: 0.126 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0316 Mackay model : 0.0674 Octanol/air (Koa) model: 0.91 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5241 E-12 cm3/molecule-sec Half-Life = 20.410 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.27 Log Koc: 1.285 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: 1.55 (expkow database) Volatilization from Water: Henry LC: 3.15E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.707E+008 hours (1.128E+007 days) Half-Life from Model Lake : 2.953E+009 hours (1.23E+008 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 4.18e-005 490 1000 Water 31.9 900 1000 Soil 68 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.21e+003 hr
