Try beta.chemspider
N-[5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide
COc1cc(cc(c1)OC)C(=O)Nc2nnc(s2)Cc3ccc(cc3)Cl
InChI=1S/C18H16ClN3O3S/c1-24-14-8-12(9-15(10-14)25-2)17(23)20-18-22-21-16(26-18)7-11-3-5-13(19)6-4-11/h3-6,8-10H,7H2,1-2H3,(H,20,22,23)
KQLAYSDQIIQUEP-UHFFFAOYSA-N
CSID:1626753, http://www.chemspider.com/Chemical-Structure.1626753.html (accessed 22:19, Jul 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.19 (Adapted Stein & Brown method) Melting Pt (deg C): 251.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.94E-013 (Modified Grain method) Subcooled liquid VP: 2.02E-010 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): 1.617 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.49767 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.17E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.202E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -14.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9082 Biowin2 (Non-Linear Model) : 0.9617 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8857 (months ) Biowin4 (Primary Survey Model) : 3.4111 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0782 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7270 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): 2.69E-008 Pa (2.02E-010 mm Hg) Log Koa (Koawin est ): 18.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 111 Octanol/air (Koa) model: 5.97E+005 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 = 104.9275 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.223 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 : 1195 Log Koc: 3.077 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 = 2.312 (BCF = 204.9) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 8.17E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.415E+013 hours (5.896E+011 days) Half-Life from Model Lake : 1.544E+014 hours (6.432E+012 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 2.86e-006 2.45 1000 Water 8.6 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.07 1.3e+004 0 Persistence Time: 2.91e+003 hr
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