Try beta.chemspider
N-[4-(2-Methyl-2-propanyl)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CC(C)(C)c1ccc(cc1)NC(=O)CSc2nnc3n2cccc3
InChI=1S/C18H20N4OS/c1-18(2,3)13-7-9-14(10-8-13)19-16(23)12-24-17-21-20-15-6-4-5-11-22(15)17/h4-11H,12H2,1-3H3,(H,19,23)
XPRJZWODHXANKH-UHFFFAOYSA-N
CSID:620282, http://www.chemspider.com/Chemical-Structure.620282.html (accessed 17:26, May 22, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.60 (Adapted Stein & Brown method) Melting Pt (deg C): 223.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.16E-011 (Modified Grain method) Subcooled liquid VP: 6.91E-009 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): 1.629 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2937 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.80E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.419E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -14.625 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6117 Biowin2 (Non-Linear Model) : 0.2979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1805 (months ) Biowin4 (Primary Survey Model) : 3.4085 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0100 Biowin6 (MITI Non-Linear Model): 0.0103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0422 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): 9.21E-007 Pa (6.91E-009 mm Hg) Log Koa (Koawin est ): 18.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.26 Octanol/air (Koa) model: 1.88E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.3084 E-12 cm3/molecule-sec Half-Life = 0.392 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.700 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.299E+005 Log Koc: 5.114 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 = 2.580 (BCF = 380) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 5.8E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.863E+013 hours (7.761E+011 days) Half-Life from Model Lake : 2.032E+014 hours (8.466E+012 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 5.03e-008 9.4 1000 Water 8.12 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 4.56 1.3e+004 0 Persistence Time: 3e+003 hr
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