nosyl chloride C6H4ClNO4S structure – Flashcards
Flashcard maker : Marie Florence
Contents
| Molecular Formula | C6H4ClNO4S |
| Average mass | 221.618 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 349.7±25.0 °C at 760 mmHg |
| Flash Point | 165.3±23.2 °C |
| Molar Refractivity | 46.4±0.4 cm3 |
| Polarizability | 18.4±0.5 10-24cm3 |
| Surface Tension | 57.2±3.0 dyne/cm |
| Molar Volume | 137.9±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: | 1.6±0.1 g/cm3 |
| Boiling Point: | 349.7±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 57.1±3.0 kJ/mol |
| Flash Point: | 165.3±23.2 °C |
| Index of Refraction: | 1.588 |
| Molar Refractivity: | 46.4±0.4 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.19 |
| ACD/LogD (pH 5.5): | 2.02 |
| ACD/BCF (pH 5.5): | 20.30 |
| ACD/KOC (pH 5.5): | 300.26 |
| ACD/LogD (pH 7.4): | 2.02 |
| ACD/BCF (pH 7.4): | 20.30 |
| ACD/KOC (pH 7.4): | 300.26 |
| Polar Surface Area: | 88 Å2 |
| Polarizability: | 18.4±0.5 10-24cm3 |
| Surface Tension: | 57.2±3.0 dyne/cm |
| Molar Volume: | 137.9±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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.68 (Adapted Stein & Brown method) Melting Pt (deg C): 126.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-005 (Modified Grain method) Subcooled liquid VP: 0.000208 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): 60.54 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13283 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.826E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -5.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3370 Biowin2 (Non-Linear Model) : 0.0662 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5398 (weeks-months) Biowin4 (Primary Survey Model) : 3.4196 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1019 Biowin6 (MITI Non-Linear Model): 0.0030 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): 0.0277 Pa (0.000208 mm Hg) Log Koa (Koawin est ): 8.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000108 Octanol/air (Koa) model: 9.98E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00389 Mackay model : 0.00858 Octanol/air (Koa) model: 0.00792 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0521 E-12 cm3/molecule-sec Half-Life = 205.296 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00624 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 171.4 Log Koc: 2.234 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 = 1.424 (BCF = 26.57) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 3.46E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.519E+004 hours (1050 days) Half-Life from Model Lake : 2.75E+005 hours (1.146E+004 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 0.246 4.93e+003 1000 Water 14.5 900 1000 Soil 85 1.8e+003 1000 Sediment 0.198 8.1e+003 0 Persistence Time: 1.64e+003 hr
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