Try beta.chemspider
[5,7-Dimethyl-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
Cc1c(c(n2c(n1)nc(n2)SC)C)CC(=O)O
InChI=1S/C10H12N4O2S/c1-5-7(4-8(15)16)6(2)14-9(11-5)12-10(13-14)17-3/h4H2,1-3H3,(H,15,16)
AFWKTHVGDRIPLU-UHFFFAOYSA-N
CSID:4144222, http://www.chemspider.com/Chemical-Structure.4144222.html (accessed 15:31, Jun 28, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.46 (Adapted Stein & Brown method) Melting Pt (deg C): 174.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.76E-008 (Modified Grain method) Subcooled liquid VP: 2.78E-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): 2520 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5343e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.022E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -13.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8641 Biowin2 (Non-Linear Model) : 0.8582 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7817 (weeks ) Biowin4 (Primary Survey Model) : 3.6637 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1704 Biowin6 (MITI Non-Linear Model): 0.0425 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0780 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): 0.000371 Pa (2.78E-006 mm Hg) Log Koa (Koawin est ): 14.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00809 Octanol/air (Koa) model: 210 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.226 Mackay model : 0.393 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.8821 E-12 cm3/molecule-sec Half-Life = 0.983 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.795 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 149.2 Log Koc: 2.174 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 = 0.500 (BCF = 3.162) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 1.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.378E+011 hours (3.491E+010 days) Half-Life from Model Lake : 9.14E+012 hours (3.808E+011 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 3.16e-008 23.6 1000 Water 27.9 360 1000 Soil 72 720 1000 Sediment 0.0699 3.24e+003 0 Persistence Time: 662 hr
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