Try beta.chemspider
3-(Benzyloxy)-N-[2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
Cc1ccc(cc1NC(=O)c2cccc(c2)OCc3ccccc3)c4nn5c(nnc5s4)C
InChI=1S/C25H21N5O2S/c1-16-11-12-20(24-29-30-17(2)27-28-25(30)33-24)14-22(16)26-23(31)19-9-6-10-21(13-19)32-15-18-7-4-3-5-8-18/h3-14H,15H2,1-2H3,(H,26,31)
SVIASPUYRYOIRZ-UHFFFAOYSA-N
CSID:3858588, http://www.chemspider.com/Chemical-Structure.3858588.html (accessed 18:27, May 19, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 710.67 (Adapted Stein & Brown method) Melting Pt (deg C): 311.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.34E-017 (Modified Grain method) Subcooled liquid VP: 8.64E-014 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): 0.1252 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0066323 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.557E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -17.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1102 Biowin2 (Non-Linear Model) : 0.9883 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9525 (months ) Biowin4 (Primary Survey Model) : 3.3409 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1954 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2316 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): 1.15E-011 Pa (8.64E-014 mm Hg) Log Koa (Koawin est ): 21.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.6E+005 Octanol/air (Koa) model: 1.57E+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 = 60.2713 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.130 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.798E+005 Log Koc: 5.580 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 = 2.943 (BCF = 877.2) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 2.06E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.066E+015 hours (2.528E+014 days) Half-Life from Model Lake : 6.618E+016 hours (2.757E+015 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 2.17e-005 4.26 1000 Water 7.09 1.44e+003 1000 Soil 81.1 2.88e+003 1000 Sediment 11.9 1.3e+004 0 Persistence Time: 3.24e+003 hr
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