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1,1-Diethyl-3-{2-[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}urea
CCN(CC)C(=O)NCCc1nnc(n1C)SC
InChI=1S/C11H21N5OS/c1-5-16(6-2)10(17)12-8-7-9-13-14-11(18-4)15(9)3/h5-8H2,1-4H3,(H,12,17)
FKNZKYCZKGUNEI-UHFFFAOYSA-N
CSID:2483165, http://www.chemspider.com/Chemical-Structure.2483165.html (accessed 04:39, May 8, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.92 (Adapted Stein & Brown method) Melting Pt (deg C): 175.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.02E-008 (Modified Grain method) Subcooled liquid VP: 2.56E-006 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): 629.3 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6656.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.983E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -11.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6730 Biowin2 (Non-Linear Model) : 0.4334 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5246 (weeks-months) Biowin4 (Primary Survey Model) : 3.3877 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0010 Biowin6 (MITI Non-Linear Model): 0.0168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4740 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): 0.000341 Pa (2.56E-006 mm Hg) Log Koa (Koawin est ): 12.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00879 Octanol/air (Koa) model: 2.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.241 Mackay model : 0.413 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.1491 E-12 cm3/molecule-sec Half-Life = 0.624 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.484 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.327 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8306 Log Koc: 3.919 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 = 0.612 (BCF = 4.092) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 1.29E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.477E+009 hours (3.115E+008 days) Half-Life from Model Lake : 8.156E+010 hours (3.399E+009 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 1.96e-006 15 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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