Try beta.chemspider
2,6-Difluoro-N-[2-(methylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CSc1nc2ccc(cc2s1)NC(=O)c3c(cccc3F)F
InChI=1S/C15H10F2N2OS2/c1-21-15-19-11-6-5-8(7-12(11)22-15)18-14(20)13-9(16)3-2-4-10(13)17/h2-7H,1H3,(H,18,20)
ZCZZNKIIZWQCHK-UHFFFAOYSA-N
CSID:832256, http://www.chemspider.com/Chemical-Structure.832256.html (accessed 09:24, Aug 4, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.06 (Adapted Stein & Brown method) Melting Pt (deg C): 212.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-010 (Modified Grain method) Subcooled liquid VP: 2.74E-008 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): 1.493 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7954 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.212E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -12.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8224 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5877 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5948 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0775 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3839 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): 3.65E-006 Pa (2.74E-008 mm Hg) Log Koa (Koawin est ): 17.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.821 Octanol/air (Koa) model: 3.81E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.2722 E-12 cm3/molecule-sec Half-Life = 0.365 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.385 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.119E+005 Log Koc: 5.049 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 = 2.636 (BCF = 432.5) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 3.37E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.186E+011 hours (1.328E+010 days) Half-Life from Model Lake : 3.476E+012 hours (1.448E+011 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 2.53e-007 8.77 1000 Water 3.74 4.32e+003 1000 Soil 92.5 8.64e+003 1000 Sediment 3.75 3.89e+004 0 Persistence Time: 8.4e+003 hr
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