2-Nitrothiophenol C6H5NO2S structure – Flashcards
Flashcard maker : Robert Carter
Contents
| Molecular Formula | C6H5NO2S |
| Average mass | 155.174 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 262.5±23.0 °C at 760 mmHg |
| Flash Point | 112.6±22.6 °C |
| Molar Refractivity | 41.0±0.3 cm3 |
| Polarizability | 16.2±0.5 10-24cm3 |
| Surface Tension | 55.8±3.0 dyne/cm |
| Molar Volume | 113.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 262.5±23.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.0±3.0 kJ/mol |
| Flash Point: | 112.6±22.6 °C |
| Index of Refraction: | 1.639 |
| Molar Refractivity: | 41.0±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.45 |
| ACD/LogD (pH 5.5): | 1.67 |
| ACD/BCF (pH 5.5): | 8.13 |
| ACD/KOC (pH 5.5): | 109.12 |
| ACD/LogD (pH 7.4): | -0.03 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 2.18 |
| Polar Surface Area: | 85 Å2 |
| Polarizability: | 16.2±0.5 10-24cm3 |
| Surface Tension: | 55.8±3.0 dyne/cm |
| Molar Volume: | 113.9±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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 266.34 (Adapted Stein & Brown method) Melting Pt (deg C): 62.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00513 (Modified Grain method) Subcooled liquid VP: 0.0114 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): 213.5 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 127.37 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-006 atm-m3/mole Group Method: 2.81E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.906E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: -4.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3686 Biowin2 (Non-Linear Model) : 0.1540 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6867 (weeks-months) Biowin4 (Primary Survey Model) : 3.5155 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0958 Biowin6 (MITI Non-Linear Model): 0.0203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2403 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): 1.52 Pa (0.0114 mm Hg) Log Koa (Koawin est ): 6.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E-006 Octanol/air (Koa) model: 9.23E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.13E-005 Mackay model : 0.000158 Octanol/air (Koa) model: 7.38E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4146 E-12 cm3/molecule-sec Half-Life = 7.561 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 90.732 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 315.5 Log Koc: 2.499 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 = 1.227 (BCF = 16.88) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 2.81E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 260.8 hours (10.87 days) Half-Life from Model Lake : 2950 hours (122.9 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 percent Total to Air: 0.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.33 181 1000 Water 22.5 900 1000 Soil 75 1.8e+003 1000 Sediment 0.184 8.1e+003 0 Persistence Time: 991 hr
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