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6-(Butylsulfanyl)-1,2,4-triazine-3,5(2H,4H)-dione
CCCCSc1c(=O)[nH]c(=O)[nH]n1
InChI=1S/C7H11N3O2S/c1-2-3-4-13-6-5(11)8-7(12)10-9-6/h2-4H2,1H3,(H2,8,10,11,12)
UYFPJGGQPNTERU-UHFFFAOYSA-N
CSID:235478, http://www.chemspider.com/Chemical-Structure.235478.html (accessed 15:15, May 21, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.35 (Adapted Stein & Brown method) Melting Pt (deg C): 206.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.3E-010 (Modified Grain method) Subcooled liquid VP: 6.06E-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): 3636 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 194.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.316E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -8.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.970 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7602 Biowin2 (Non-Linear Model) : 0.8802 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0528 (weeks ) Biowin4 (Primary Survey Model) : 3.8265 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2621 Biowin6 (MITI Non-Linear Model): 0.1217 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5168 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-006 Pa (6.06E-008 mm Hg) Log Koa (Koawin est ): 9.970 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.371 Octanol/air (Koa) model: 0.00229 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.931 Mackay model : 0.967 Octanol/air (Koa) model: 0.155 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.3899 E-12 cm3/molecule-sec Half-Life = 0.695 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.340 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 160.7 Log Koc: 2.206 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 = 0.268 (BCF = 1.855) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 4.77E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.741E+007 hours (7.255E+005 days) Half-Life from Model Lake : 1.9E+008 hours (7.915E+006 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.0211 16.7 1000 Water 32.1 360 1000 Soil 67.8 720 1000 Sediment 0.069 3.24e+003 0 Persistence Time: 624 hr
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