2-Naphthalenesulfonic acid C10H8O3S structure – Flashcards
Flashcard maker : Sean Hill
| Molecular Formula | C10H8O3S |
| Average mass | 208.234 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | |
| Flash Point | |
| Molar Refractivity | 54.7±0.4 cm3 |
| Polarizability | 21.7±0.5 10-24cm3 |
| Surface Tension | 58.8±3.0 dyne/cm |
| Molar Volume | 146.3±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: | 1.4±0.1 g/cm3 |
| Boiling Point: | |
| Vapour Pressure: | |
| Enthalpy of Vaporization: | |
| Flash Point: | |
| Index of Refraction: | 1.670 |
| Molar Refractivity: | 54.7±0.4 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.70 |
| ACD/LogD (pH 5.5): | -2.69 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -2.70 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 63 Å2 |
| Polarizability: | 21.7±0.5 10-24cm3 |
| Surface Tension: | 58.8±3.0 dyne/cm |
| Molar Volume: | 146.3±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) = 0.01 Log Kow (Exper. database match) = 0.63 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.58 (Adapted Stein & Brown method) Melting Pt (deg C): 139.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.54E-008 (Modified Grain method) MP (exp database): 91 deg C Subcooled liquid VP: 3.27E-007 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): 1.15e+004 log Kow used: 0.63 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6e+004 mg/L (23 deg C) Exper. Ref: KAMEYA,T ET AL. (1995) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7949e+005 mg/L Wat Sol (Exper. database match) = 60000.00 Exper. Ref: KAMEYA,T ET AL. (1995) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.796E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.63 (exp database) Log Kaw used: -7.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.628 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4246 Biowin2 (Non-Linear Model) : 0.2736 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8812 (weeks ) Biowin4 (Primary Survey Model) : 3.5689 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1723 Biowin6 (MITI Non-Linear Model): 0.1227 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2088 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): 4.36E-005 Pa (3.27E-007 mm Hg) Log Koa (Koawin est ): 8.628 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0688 Octanol/air (Koa) model: 0.000104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.713 Mackay model : 0.846 Octanol/air (Koa) model: 0.00827 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.7580 E-12 cm3/molecule-sec Half-Life = 2.248 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.976 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 131.1 Log Koc: 2.118 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: 0.63 (expkow database) Volatilization from Water: Henry LC: 2.46E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.434E+006 hours (1.431E+005 days) Half-Life from Model Lake : 3.747E+007 hours (1.561E+006 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0106 54 1000 Water 36.9 360 1000 Soil 63 720 1000 Sediment 0.0702 3.24e+003 0 Persistence Time: 592 hr
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