Try beta.chemspider
2-{[5-Isopropyl-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-methyl-1,2-oxazol-3-yl)acetamide
Cc1cc(no1)NC(=O)CSc2nnc(n2CCOC)C(C)C
InChI=1S/C14H21N5O3S/c1-9(2)13-16-17-14(19(13)5-6-21-4)23-8-12(20)15-11-7-10(3)22-18-11/h7,9H,5-6,8H2,1-4H3,(H,15,18,20)
NAQQMVPTHHSMDZ-UHFFFAOYSA-N
CSID:2463666, http://www.chemspider.com/Chemical-Structure.2463666.html (accessed 20:43, Apr 26, 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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.49 (Adapted Stein & Brown method) Melting Pt (deg C): 210.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-010 (Modified Grain method) Subcooled liquid VP: 3.37E-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): 754 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16417 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.109E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -14.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5581 Biowin2 (Non-Linear Model) : 0.1986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2365 (months ) Biowin4 (Primary Survey Model) : 3.4167 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0199 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6984 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): 4.49E-006 Pa (3.37E-008 mm Hg) Log Koa (Koawin est ): 16.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.668 Octanol/air (Koa) model: 3.03E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.3608 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.753 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4204 Log Koc: 3.624 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 = 0.182 (BCF = 1.521) log Kow used: 1.15 (estimated) Volatilization from Water: Henry LC: 2.8E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.852E+013 hours (1.605E+012 days) Half-Life from Model Lake : 4.203E+014 hours (1.751E+013 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.08e-008 1.51 1000 Water 41.2 1.44e+003 1000 Soil 58.7 2.88e+003 1000 Sediment 0.0914 1.3e+004 0 Persistence Time: 1.33e+003 hr
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