Try beta.chemspider
N-[(4-Allyl-5-{[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
COc1ccc(cc1)C(=O)NCc2nnc(n2CC=C)SCC(=O)Nc3nccs3
InChI=1S/C19H20N6O3S2/c1-3-9-25-15(11-21-17(27)13-4-6-14(28-2)7-5-13)23-24-19(25)30-12-16(26)22-18-20-8-10-29-18/h3-8,10H,1,9,11-12H2,2H3,(H,21,27)(H,20,22,26)
OKJCMROPATYPTG-UHFFFAOYSA-N
CSID:2525940, http://www.chemspider.com/Chemical-Structure.2525940.html (accessed 04:18, Jun 1, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.27 (Adapted Stein & Brown method) Melting Pt (deg C): 304.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-016 (Modified Grain method) Subcooled liquid VP: 1.98E-013 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): 6.675 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 242.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.08E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.288E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -19.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.473 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0881 Biowin2 (Non-Linear Model) : 0.9870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0503 (months ) Biowin4 (Primary Survey Model) : 3.6944 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0504 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9497 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): 2.64E-011 Pa (1.98E-013 mm Hg) Log Koa (Koawin est ): 22.473 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+005 Octanol/air (Koa) model: 7.29E+009 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 = 71.4749 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.796 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 6.783E+004 Log Koc: 4.831 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 = 1.449 (BCF = 28.11) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 5.08E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.43E+018 hours (1.012E+017 days) Half-Life from Model Lake : 2.651E+019 hours (1.105E+018 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 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 2.82e-008 3.1 1000 Water 11.9 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 0.185 1.3e+004 0 Persistence Time: 2.57e+003 hr
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