Try beta.chemspider
{[4-(2,5-Dimethylphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Cc1ccc(c(c1)n2c(nnc2SCC(=O)O)C)C
InChI=1S/C13H15N3O2S/c1-8-4-5-9(2)11(6-8)16-10(3)14-15-13(16)19-7-12(17)18/h4-6H,7H2,1-3H3,(H,17,18)
JISXRZQDBCWCDA-UHFFFAOYSA-N
CSID:2719554, http://www.chemspider.com/Chemical-Structure.2719554.html (accessed 01:44, Jul 4, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.36 (Adapted Stein & Brown method) Melting Pt (deg C): 185.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-008 (Modified Grain method) Subcooled liquid VP: 8.05E-007 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): 104.2 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 661.28 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 : 1.62E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.989E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -13.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.219 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8522 Biowin2 (Non-Linear Model) : 0.8092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7263 (weeks-months) Biowin4 (Primary Survey Model) : 3.6276 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2667 Biowin6 (MITI Non-Linear Model): 0.0669 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3528 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): 0.000107 Pa (8.05E-007 mm Hg) Log Koa (Koawin est ): 16.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.028 Octanol/air (Koa) model: 4.06E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.502 Mackay model : 0.691 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.3322 E-12 cm3/molecule-sec Half-Life = 0.617 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.405 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.597 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4470 Log Koc: 3.650 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: 3.04 (estimated) Volatilization from Water: Henry LC: 1.62E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.019E+011 hours (2.508E+010 days) Half-Life from Model Lake : 6.566E+012 hours (2.736E+011 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 2.93e-008 14.8 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.316 8.1e+003 0 Persistence Time: 1.79e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight