sulfamonomethoxine C11H12N4O3S structure – Flashcards
Flashcard maker : Daniel Thompson
Contents
| Molecular Formula | C11H12N4O3S |
| Average mass | 280.303 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 513.2±60.0 °C at 760 mmHg |
| Flash Point | 264.2±32.9 °C |
| Molar Refractivity | 69.5±0.4 cm3 |
| Polarizability | 27.6±0.5 10-24cm3 |
| Surface Tension | 75.1±3.0 dyne/cm |
| Molar Volume | 191.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | 513.2±60.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 78.5±3.0 kJ/mol |
| Flash Point: | 264.2±32.9 °C |
| Index of Refraction: | 1.647 |
| Molar Refractivity: | 69.5±0.4 cm3 |
| #H bond acceptors: | 7 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.04 |
| ACD/LogD (pH 5.5): | -0.08 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 10.99 |
| ACD/LogD (pH 7.4): | -1.31 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 116 Å2 |
| Polarizability: | 27.6±0.5 10-24cm3 |
| Surface Tension: | 75.1±3.0 dyne/cm |
| Molar Volume: | 191.3±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) = 0.20 Log Kow (Exper. database match) = 0.70 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.65 (Adapted Stein & Brown method) Melting Pt (deg C): 190.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.35E-009 (Modified Grain method) Subcooled liquid VP: 4.47E-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): 4029 log Kow used: 0.70 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7544.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.644E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (exp database) Log Kaw used: -12.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.706 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5123 Biowin2 (Non-Linear Model) : 0.3474 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3867 (weeks-months) Biowin4 (Primary Survey Model) : 3.4121 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0345 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0841 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): 5.96E-005 Pa (4.47E-007 mm Hg) Log Koa (Koawin est ): 12.706 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0503 Octanol/air (Koa) model: 1.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.645 Mackay model : 0.801 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.3383 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.618 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.723 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 134.5 Log Koc: 2.129 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: 0.70 (expkow database) Volatilization from Water: Henry LC: 2.41E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.067E+010 hours (1.695E+009 days) Half-Life from Model Lake : 4.437E+011 hours (1.849E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 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 1.14e-006 3.24 1000 Water 43.3 900 1000 Soil 56.6 1.8e+003 1000 Sediment 0.0872 8.1e+003 0 Persistence Time: 1.02e+003 hr
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