Sulfanilic acid C6H7NO3S structure – Flashcards
Flashcard maker : Jose Escobar
Contents
| Molecular Formula | C6H7NO3S |
| Average mass | 173.190 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | |
| Flash Point | |
| Molar Refractivity | 40.7±0.4 cm3 |
| Polarizability | 16.1±0.5 10-24cm3 |
| Surface Tension | 67.5±3.0 dyne/cm |
| Molar Volume | 114.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | |
| Vapour Pressure: | |
| Enthalpy of Vaporization: | |
| Flash Point: | |
| Index of Refraction: | 1.630 |
| Molar Refractivity: | 40.7±0.4 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.51 |
| ACD/LogD (pH 5.5): | -4.30 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -4.31 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 89 Å2 |
| Polarizability: | 16.1±0.5 10-24cm3 |
| Surface Tension: | 67.5±3.0 dyne/cm |
| Molar Volume: | 114.5±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) = -2.08 Log Kow (Exper. database match) = -2.16 Exper. Ref: Okamoto,H et al. (1991) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.26 (Adapted Stein & Brown method) Melting Pt (deg C): 128.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-009 (Modified Grain method) MP (exp database): 288 deg C Subcooled liquid VP: 2.17E-006 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): 4.153e+004 log Kow used: -2.16 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.08e+004 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 10800.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.89E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.438E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.16 (exp database) Log Kaw used: -10.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.280 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2076 Biowin2 (Non-Linear Model) : 0.0843 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8237 (weeks ) Biowin4 (Primary Survey Model) : 3.5111 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0942 Biowin6 (MITI Non-Linear Model): 0.0730 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2003 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): 0.000289 Pa (2.17E-006 mm Hg) Log Koa (Koawin est ): 8.280 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0104 Octanol/air (Koa) model: 4.68E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.272 Mackay model : 0.453 Octanol/air (Koa) model: 0.00373 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.1544 E-12 cm3/molecule-sec Half-Life = 0.462 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.543 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.363 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -2.16 (expkow database) Volatilization from Water: Henry LC: 8.89E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.667E+008 hours (3.611E+007 days) Half-Life from Model Lake : 9.455E+009 hours (3.94E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000708 11.1 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
