Prometryn C10H19N5S structure – Flashcards
Flashcard maker : Adrien Vincent
Contents
| Molecular Formula | C10H19N5S |
| Average mass | 241.356 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 401.1±28.0 °C at 760 mmHg |
| Flash Point | 196.4±24.0 °C |
| Molar Refractivity | 67.8±0.4 cm3 |
| Polarizability | 26.9±0.5 10-24cm3 |
| Surface Tension | 51.5±5.0 dyne/cm |
| Molar Volume | 213.5±5.0 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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 401.1±28.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 65.2±3.0 kJ/mol |
| Flash Point: | 196.4±24.0 °C |
| Index of Refraction: | 1.548 |
| Molar Refractivity: | 67.8±0.4 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.44 |
| ACD/LogD (pH 5.5): | 3.38 |
| ACD/BCF (pH 5.5): | 217.47 |
| ACD/KOC (pH 5.5): | 1625.29 |
| ACD/LogD (pH 7.4): | 3.40 |
| ACD/BCF (pH 7.4): | 224.16 |
| ACD/KOC (pH 7.4): | 1675.30 |
| Polar Surface Area: | 88 Å2 |
| Polarizability: | 26.9±0.5 10-24cm3 |
| Surface Tension: | 51.5±5.0 dyne/cm |
| Molar Volume: | 213.5±5.0 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) = 3.73 Log Kow (Exper. database match) = 3.51 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.68 (Adapted Stein & Brown method) Melting Pt (deg C): 132.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-005 (Modified Grain method) MP (exp database): 119 deg C BP (exp database): >300 @ 750 mm Hg deg C VP (exp database): 2.00E-06 mm Hg at 25 deg C Subcooled liquid VP: 1.7E-005 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 26.55 log Kow used: 3.51 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 33 mg/L (25 deg C) Exper. Ref: WAUCHOPE,RD ET AL (1991A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.414 mg/L Wat Sol (Exper. database match) = 33.00 Exper. Ref: WAUCHOPE,RD ET AL (1991A) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.09E-009 atm-m3/mole Group Method: Incomplete Exper Database: 1.32E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.213E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (exp database) Log Kaw used: -6.268 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1747 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1500 (months ) Biowin4 (Primary Survey Model) : 3.2252 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3037 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5274 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): 0.00227 Pa (1.7E-005 mm Hg) Log Koa (Koawin est ): 9.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00132 Octanol/air (Koa) model: 0.00147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0456 Mackay model : 0.0957 Octanol/air (Koa) model: 0.105 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.0612 E-12 cm3/molecule-sec Half-Life = 0.281 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.372 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0707 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 688.2 Log Koc: 2.838 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 = 1.683 (BCF = 48.16) log Kow used: 3.51 (expkow database) Volatilization from Water: Henry LC: 1.32E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 6.891E+004 hours (2871 days) Half-Life from Model Lake : 7.519E+005 hours (3.133E+004 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 0.0468 6.74 1000 Water 10.5 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.929 1.3e+004 0 Persistence Time: 2.37e+003 hr
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