Try beta.chemspider
[(4-Benzyl-5-cyclopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
c1ccc(cc1)Cn2c(nnc2SCC(=O)O)C3CC3
InChI=1S/C14H15N3O2S/c18-12(19)9-20-14-16-15-13(11-6-7-11)17(14)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,18,19)
WKPKUAGYCXDNLS-UHFFFAOYSA-N
CSID:4199082, http://www.chemspider.com/Chemical-Structure.4199082.html (accessed 15:47, May 12, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.91 (Adapted Stein & Brown method) Melting Pt (deg C): 188.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-008 (Modified Grain method) Subcooled liquid VP: 5.54E-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): 60.86 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 304.49 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 : 4.89E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.756E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -10.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8652 Biowin2 (Non-Linear Model) : 0.8720 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8715 (weeks ) Biowin4 (Primary Survey Model) : 3.7522 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0970 Biowin6 (MITI Non-Linear Model): 0.0451 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4611 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): 7.39E-005 Pa (5.54E-007 mm Hg) Log Koa (Koawin est ): 13.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0406 Octanol/air (Koa) model: 20.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.595 Mackay model : 0.765 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.9782 E-12 cm3/molecule-sec Half-Life = 0.893 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.715 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.68 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.121E+004 Log Koc: 4.050 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: 3.23 (estimated) Volatilization from Water: Henry LC: 4.89E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.037E+009 hours (8.486E+007 days) Half-Life from Model Lake : 2.222E+010 hours (9.258E+008 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 2.59e-005 21.4 1000 Water 16.5 360 1000 Soil 83.1 720 1000 Sediment 0.427 3.24e+003 0 Persistence Time: 780 hr
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