sulfadimethoxine C12H14N4O4S structure – Flashcards
Flashcard maker : Roy Johnson
Contents
| Molecular Formula | C12H14N4O4S |
| Average mass | 310.329 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 548.5±60.0 °C at 760 mmHg |
| Flash Point | 285.5±32.9 °C |
| Molar Refractivity | 75.9±0.4 cm3 |
| Polarizability | 30.1±0.5 10-24cm3 |
| Surface Tension | 69.5±3.0 dyne/cm |
| Molar Volume | 215.3±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: | 548.5±60.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 82.8±3.0 kJ/mol |
| Flash Point: | 285.5±32.9 °C |
| Index of Refraction: | 1.623 |
| Molar Refractivity: | 75.9±0.4 cm3 |
| #H bond acceptors: | 8 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.48 |
| ACD/LogD (pH 5.5): | 0.43 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 13.76 |
| ACD/LogD (pH 7.4): | -0.49 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.66 |
| Polar Surface Area: | 125 Å2 |
| Polarizability: | 30.1±0.5 10-24cm3 |
| Surface Tension: | 69.5±3.0 dyne/cm |
| Molar Volume: | 215.3±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) = 1.17 Log Kow (Exper. database match) = 1.63 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.30 (Adapted Stein & Brown method) Melting Pt (deg C): 201.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-009 (Modified Grain method) MP (exp database): 203.5 deg C Subcooled liquid VP: 1.15E-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): 433.1 log Kow used: 1.63 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 343 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3930.6 mg/L Wat Sol (Exper. database match) = 343.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.405E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (exp database) Log Kaw used: -12.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6299 Biowin2 (Non-Linear Model) : 0.7670 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2622 (weeks-months) Biowin4 (Primary Survey Model) : 3.4459 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0636 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2780 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): 1.53E-005 Pa (1.15E-007 mm Hg) Log Koa (Koawin est ): 13.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.196 Octanol/air (Koa) model: 19.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.876 Mackay model : 0.94 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 95.73 Log Koc: 1.981 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 = 0.555 (BCF = 3.59) log Kow used: 1.63 (expkow database) Volatilization from Water: Henry LC: 1.3E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.934E+010 hours (3.306E+009 days) Half-Life from Model Lake : 8.655E+011 hours (3.606E+010 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 1.71e-006 1.27 1000 Water 30.3 900 1000 Soil 69.6 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.24e+003 hr
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