Try beta.chemspider
[6-Methyl-3-(methylsulfanyl)-5-oxo-1,2,4-triazin-4(5H)-yl]methyl 2-iodobenzoate
Cc1c(=O)n(c(nn1)SC)COC(=O)c2ccccc2I
InChI=1S/C13H12IN3O3S/c1-8-11(18)17(13(21-2)16-15-8)7-20-12(19)9-5-3-4-6-10(9)14/h3-6H,7H2,1-2H3
CFZXPIIJNMRFGB-UHFFFAOYSA-N
CSID:18425998, http://www.chemspider.com/Chemical-Structure.18425998.html (accessed 00:01, Jul 5, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.29 (Adapted Stein & Brown method) Melting Pt (deg C): 210.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.88E-010 (Modified Grain method) Subcooled liquid VP: 3.61E-008 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): 0.8004 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.823 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.85E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.661E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -10.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1746 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3182 (weeks-months) Biowin4 (Primary Survey Model) : 3.5531 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3596 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0748 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): 4.81E-006 Pa (3.61E-008 mm Hg) Log Koa (Koawin est ): 14.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.623 Octanol/air (Koa) model: 79.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.8338 E-12 cm3/molecule-sec Half-Life = 0.431 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.168 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3925 Log Koc: 3.594 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.773E-001 L/mol-sec Kb Half-Life at pH 8: 28.926 days Kb Half-Life at pH 7: 289.256 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.434 (BCF = 271.5) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 8.85E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.351E+009 hours (5.63E+007 days) Half-Life from Model Lake : 1.474E+010 hours (6.142E+008 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.000223 10.3 1000 Water 10.8 900 1000 Soil 86.1 1.8e+003 1000 Sediment 3.01 8.1e+003 0 Persistence Time: 1.9e+003 hr
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