Metribuzin C8H14N4OS structure – Flashcards
Flashcard maker : Alicia Bennett
Contents
Molecular Formula | C8H14N4OS |
Average mass | 214.288 Da |
Density | 1.3±0.1 g/cm3 |
Boiling Point | 312.4±25.0 °C at 760 mmHg |
Flash Point | 142.7±23.2 °C |
Molar Refractivity | 57.3±0.5 cm3 |
Polarizability | 22.7±0.5 10-24cm3 |
Surface Tension | 47.4±7.0 dyne/cm |
Molar Volume | 163.5±7.0 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: | 1.3±0.1 g/cm3 |
Boiling Point: | 312.4±25.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
Enthalpy of Vaporization: | 55.3±3.0 kJ/mol |
Flash Point: | 142.7±23.2 °C |
Index of Refraction: | 1.618 |
Molar Refractivity: | 57.3±0.5 cm3 |
#H bond acceptors: | 5 |
#H bond donors: | 2 |
#Freely Rotating Bonds: | 2 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 1.30 |
ACD/LogD (pH 5.5): | 1.50 |
ACD/BCF (pH 5.5): | 8.12 |
ACD/KOC (pH 5.5): | 155.90 |
ACD/LogD (pH 7.4): | 1.50 |
ACD/BCF (pH 7.4): | 8.12 |
ACD/KOC (pH 7.4): | 155.90 |
Polar Surface Area: | 96 Å2 |
Polarizability: | 22.7±0.5 10-24cm3 |
Surface Tension: | 47.4±7.0 dyne/cm |
Molar Volume: | 163.5±7.0 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) = 1.49 Log Kow (Exper. database match) = 1.70 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.80 (Adapted Stein & Brown method) Melting Pt (deg C): 150.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.17E-006 (Modified Grain method) MP (exp database): 126 deg C BP (exp database): 132 @ 0.015 mm Hg deg C VP (exp database): 4.35E-07 mm Hg at 20 deg C Subcooled liquid VP: 4.34E-006 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1304 log Kow used: 1.70 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1050 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1004e+005 mg/L Wat Sol (Exper. database match) = 1050.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-012 atm-m3/mole Group Method: Incomplete Exper Database: 1.17E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.118E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (exp database) Log Kaw used: -8.320 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4616 Biowin2 (Non-Linear Model) : 0.1471 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5135 (weeks-months) Biowin4 (Primary Survey Model) : 3.3851 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2291 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1836 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): 0.000579 Pa (4.34E-006 mm Hg) Log Koa (Koawin est ): 10.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00518 Octanol/air (Koa) model: 0.00257 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.158 Mackay model : 0.293 Octanol/air (Koa) model: 0.171 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.2626 E-12 cm3/molecule-sec Half-Life = 0.586 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.028 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1196 Log Koc: 3.078 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 = 0.609 (BCF = 4.064) log Kow used: 1.70 (expkow database) Volatilization from Water: Henry LC: 1.17E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 7.325E+006 hours (3.052E+005 days) Half-Life from Model Lake : 7.991E+007 hours (3.33E+006 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 0.00126 14.1 1000 Water 28.9 900 1000 Soil 71 1.8e+003 1000 Sediment 0.0834 8.1e+003 0 Persistence Time: 1.27e+003 hr
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