6-p-toluidinonaphthalene-2-sulphonic acid C_{17}H_{15}NO_{3}S structure
Molecular Formula | C_{17}H_{15}NO_{3}S |
Average mass | 313.371 Da |
Density | 1.4±0.1 g/cm^{3} |
Boiling Point | |
Flash Point | |
Molar Refractivity | 87.6±0.4 cm^{3} |
Polarizability | 34.7±0.5 10^{-24}cm^{3} |
Surface Tension | 62.8±3.0 dyne/cm |
Molar Volume | 228.6±3.0 cm^{3} |
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.4±0.1 g/cm^{3} |
Boiling Point: | |
Vapour Pressure: | |
Enthalpy of Vaporization: | |
Flash Point: | |
Index of Refraction: | 1.693 |
Molar Refractivity: | 87.6±0.4 cm^{3} |
#H bond acceptors: | 4 |
#H bond donors: | 2 |
#Freely Rotating Bonds: | 3 |
#Rule of 5 Violations: | 0 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.03 (Adapted Stein & Brown method) Melting Pt (deg C): 216.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.91E-013 (Modified Grain method) Subcooled liquid VP: 9.89E-011 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): 2.662 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2365.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.29E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.380E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -11.665 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.525 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1955 Biowin2 (Non-Linear Model) : 0.0219 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4391 (weeks-months) Biowin4 (Primary Survey Model) : 3.2403 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2321 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1446 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): 1.32E-008 Pa (9.89E-011 mm Hg) Log Koa (Koawin est ): 13.525 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 228 Octanol/air (Koa) model: 8.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.1765 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2422 Log Koc: 3.384 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: 1.86 (estimated) Volatilization from Water: Henry LC: 5.29E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.959E+010 hours (8.163E+008 days) Half-Life from Model Lake : 2.137E+011 hours (8.906E+009 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 0.00616 1.11 1000 Water 26.4 900 1000 Soil 73.5 1.8e+003 1000 Sediment 0.0876 8.1e+003 0 Persistence Time: 1.27e+003 hr
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