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3-(Benzylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
COc1ccc2c(c1)sc(n2)NC(=O)CCS(=O)(=O)Cc3ccccc3
InChI=1S/C18H18N2O4S2/c1-24-14-7-8-15-16(11-14)25-18(19-15)20-17(21)9-10-26(22,23)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,19,20,21)
IGUUTNJXFCEPMZ-UHFFFAOYSA-N
CSID:4989421, http://www.chemspider.com/Chemical-Structure.4989421.html (accessed 02:29, Apr 24, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.21 (Adapted Stein & Brown method) Melting Pt (deg C): 259.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-013 (Modified Grain method) Subcooled liquid VP: 6.86E-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): 33.36 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.191 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.849E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -17.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.397 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0318 Biowin2 (Non-Linear Model) : 0.9853 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2460 (months ) Biowin4 (Primary Survey Model) : 3.5718 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0184 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1340 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): 9.15E-009 Pa (6.86E-011 mm Hg) Log Koa (Koawin est ): 19.397 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 328 Octanol/air (Koa) model: 6.12E+006 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 = 81.6948 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.571 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 : 6.219E+004 Log Koc: 4.794 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 = 1.123 (BCF = 13.27) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 2.3E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.03E+015 hours (2.096E+014 days) Half-Life from Model Lake : 5.487E+016 hours (2.286E+015 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 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 3.22e-008 3.14 1000 Water 16.4 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 0.111 1.3e+004 0 Persistence Time: 2.25e+003 hr
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