3-Nitro-o-toluidine C7H8N2O2 structure – Flashcards
Flashcard maker : Maisie Clarke
Contents
| Molecular Formula | C7H8N2O2 |
| Average mass | 152.151 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 304.7±22.0 °C at 760 mmHg |
| Flash Point | 138.1±22.3 °C |
| Molar Refractivity | 41.9±0.3 cm3 |
| Polarizability | 16.6±0.5 10-24cm3 |
| Surface Tension | 54.9±3.0 dyne/cm |
| Molar Volume | 119.8±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: | 304.7±22.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.5±3.0 kJ/mol |
| Flash Point: | 138.1±22.3 °C |
| Index of Refraction: | 1.616 |
| Molar Refractivity: | 41.9±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.83 |
| ACD/LogD (pH 5.5): | 1.59 |
| ACD/BCF (pH 5.5): | 9.53 |
| ACD/KOC (pH 5.5): | 174.76 |
| ACD/LogD (pH 7.4): | 1.59 |
| ACD/BCF (pH 7.4): | 9.54 |
| ACD/KOC (pH 7.4): | 174.87 |
| Polar Surface Area: | 72 Å2 |
| Polarizability: | 16.6±0.5 10-24cm3 |
| Surface Tension: | 54.9±3.0 dyne/cm |
| Molar Volume: | 119.8±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) = -0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.55 (Adapted Stein & Brown method) Melting Pt (deg C): 191.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.37E-011 (Modified Grain method) Subcooled liquid VP: 4.15E-009 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): 3.271e+005 log Kow used: -0.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12756 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.541E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.76 (KowWin est) Log Kaw used: -16.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.269 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4955 Biowin2 (Non-Linear Model) : 0.3785 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6509 (weeks-months) Biowin4 (Primary Survey Model) : 3.4499 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1556 Biowin6 (MITI Non-Linear Model): 0.0998 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5375 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): 5.53E-007 Pa (4.15E-009 mm Hg) Log Koa (Koawin est ): 15.269 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.42 Octanol/air (Koa) model: 456 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.3484 E-12 cm3/molecule-sec Half-Life = 0.377 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.528 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 373.3 Log Koc: 2.572 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: -0.76 (estimated) Volatilization from Water: Henry LC: 2.29E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.164E+014 hours (1.318E+013 days) Half-Life from Model Lake : 3.452E+015 hours (1.438E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 8.8e-009 9.06 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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