Try beta.chemspider
5-[(4-Ethyl-1-piperazinyl)(3-methoxyphenyl)methyl]-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CCN1CCN(CC1)C(c2cccc(c2)OC)c3c(n4c(s3)nc(n4)C)O
InChI=1S/C19H25N5O2S/c1-4-22-8-10-23(11-9-22)16(14-6-5-7-15(12-14)26-3)17-18(25)24-19(27-17)20-13(2)21-24/h5-7,12,16,25H,4,8-11H2,1-3H3
LGQWGYQIGWJXSZ-UHFFFAOYSA-N
CSID:2491341, http://www.chemspider.com/Chemical-Structure.2491341.html (accessed 16:35, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.13 (Adapted Stein & Brown method) Melting Pt (deg C): 235.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.03E-013 (Modified Grain method) Subcooled liquid VP: 1.66E-010 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): 80.32 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29156 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.78E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.732E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -19.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4549 Biowin2 (Non-Linear Model) : 0.0390 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7566 (months ) Biowin4 (Primary Survey Model) : 2.7609 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1572 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3885 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): 2.21E-008 Pa (1.66E-010 mm Hg) Log Koa (Koawin est ): 22.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 136 Octanol/air (Koa) model: 1.37E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 326.3350 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.599 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.589E+006 Log Koc: 6.201 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 = 1.704 (BCF = 50.6) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 5.78E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.994E+018 hours (8.308E+016 days) Half-Life from Model Lake : 2.175E+019 hours (9.064E+017 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 2.41e-011 0.787 1000 Water 10.2 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.341 1.3e+004 0 Persistence Time: 2.73e+003 hr
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