N-(1,3-Benzodioxol-5-yl)-2-{[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl}acetamide
Clc1ccccc1c4nc(SCC(=O)Nc3ccc2OCOc2c3)sn4 CopyCopied
InChI=1S/C17H12ClN3O3S2/c18-12-4-2-1-3-11(12)16-20-17(26-21-16)25-8-15(22)19-10-5-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H,19,22) CopyCopied
FWMWXQUQHRKWNI-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
acetamide, N-1,3-benzodioxol-5-yl-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]thio]-
TCMDC-124546
MLS000720434 [DBID]
SMR000236294 [DBID]
ZINC02925013 [DBID]
Data supplied by datasources and users.
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.87 (Adapted Stein & Brown method) Melting Pt (deg C): 258.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-013 (Modified Grain method) Subcooled liquid VP: 7.89E-011 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): 54.94 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 728.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.139E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -14.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.094 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1127 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0241 (months ) Biowin4 (Primary Survey Model) : 3.2828 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2390 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3449 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): 1.05E-008 Pa (7.89E-011 mm Hg) Log Koa (Koawin est ): 16.094 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 285 Octanol/air (Koa) model: 3.05E+003 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 = 231.5185 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 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 : 528.5 Log Koc: 2.723 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 = 0.842 (BCF = 6.943) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 1.97E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.988E+012 hours (2.495E+011 days) Half-Life from Model Lake : 6.532E+013 hours (2.722E+012 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 2.83e-005 0.917 1000 Water 23.2 1.44e+003 1000 Soil 76.8 2.88e+003 1000 Sediment 0.0915 1.3e+004 0 Persistence Time: 1.89e+003 hr
Click to predict properties on the Chemicalize site