Sulphoridazine C21H26N2O2S2 structure – Flashcards
Flashcard maker : Isabel Padilla
| Molecular Formula | C21H26N2O2S2 |
| Average mass | 402.573 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 589.1±50.0 °C at 760 mmHg |
| Flash Point | 310.1±30.1 °C |
| Molar Refractivity | 113.6±0.4 cm3 |
| Polarizability | 45.0±0.5 10-24cm3 |
| Surface Tension | 45.6±3.0 dyne/cm |
| Molar Volume | 329.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 589.1±50.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 87.9±3.0 kJ/mol |
| Flash Point: | 310.1±30.1 °C |
| Index of Refraction: | 1.606 |
| Molar Refractivity: | 113.6±0.4 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.51 |
| ACD/LogD (pH 5.5): | 1.50 |
| ACD/BCF (pH 5.5): | 1.48 |
| ACD/KOC (pH 5.5): | 6.14 |
| ACD/LogD (pH 7.4): | 2.22 |
| ACD/BCF (pH 7.4): | 7.87 |
| ACD/KOC (pH 7.4): | 32.78 |
| Polar Surface Area: | 74 Å2 |
| Polarizability: | 45.0±0.5 10-24cm3 |
| Surface Tension: | 45.6±3.0 dyne/cm |
| Molar Volume: | 329.5±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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.83 (Adapted Stein & Brown method) Melting Pt (deg C): 224.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-011 (Modified Grain method) Subcooled liquid VP: 6.06E-009 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): 0.394 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.915E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -11.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1454 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7999 (months ) Biowin4 (Primary Survey Model) : 2.6909 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4066 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5294 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): 8.08E-007 Pa (6.06E-009 mm Hg) Log Koa (Koawin est ): 15.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.71 Octanol/air (Koa) model: 1.33E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.8927 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.553 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.702E+005 Log Koc: 5.231 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 = 2.702 (BCF = 503) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 1.19E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.872E+009 hours (4.113E+008 days) Half-Life from Model Lake : 1.077E+011 hours (4.487E+009 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.000115 1.11 1000 Water 7.86 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 6.44 1.3e+004 0 Persistence Time: 3.05e+003 hr
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