Try beta.chemspider
({4-Amino-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
CC(C)(C)c1ccc(cc1)c2nnc(n2N)SCC(=O)O
InChI=1S/C14H18N4O2S/c1-14(2,3)10-6-4-9(5-7-10)12-16-17-13(18(12)15)21-8-11(19)20/h4-7H,8,15H2,1-3H3,(H,19,20)
ZIBDJMMHSBOWNC-UHFFFAOYSA-N
CSID:569399, http://www.chemspider.com/Chemical-Structure.569399.html (accessed 21:54, Apr 23, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.00 (Adapted Stein & Brown method) Melting Pt (deg C): 208.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.26E-010 (Modified Grain method) Subcooled liquid VP: 4.63E-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): 253.8 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5824.5 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 : 8.92E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.355E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -14.438 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4904 Biowin2 (Non-Linear Model) : 0.0815 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6746 (weeks-months) Biowin4 (Primary Survey Model) : 3.6378 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1329 Biowin6 (MITI Non-Linear Model): 0.0215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0942 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): 6.17E-006 Pa (4.63E-008 mm Hg) Log Koa (Koawin est ): 16.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.486 Octanol/air (Koa) model: 1.65E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.946 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.6494 E-12 cm3/molecule-sec Half-Life = 1.004 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.052 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.191E+004 Log Koc: 4.076 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: 2.39 (estimated) Volatilization from Water: Henry LC: 8.92E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.149E+013 hours (4.787E+011 days) Half-Life from Model Lake : 1.253E+014 hours (5.222E+012 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 2.07e-008 24.1 1000 Water 17.2 900 1000 Soil 82.7 1.8e+003 1000 Sediment 0.116 8.1e+003 0 Persistence Time: 1.61e+003 hr
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