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4-Methyl-N-[6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
Cc1ccc(cc1)C(=O)Nc2nc3c(s2)CC(CC3)C(C)(C)C
InChI=1S/C19H24N2OS/c1-12-5-7-13(8-6-12)17(22)21-18-20-15-10-9-14(19(2,3)4)11-16(15)23-18/h5-8,14H,9-11H2,1-4H3,(H,20,21,22)
UDCNTNGBVRFBOZ-UHFFFAOYSA-N
CSID:20318399, http://www.chemspider.com/Chemical-Structure.20318399.html (accessed 23:31, Apr 25, 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) = 6.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.51 (Adapted Stein & Brown method) Melting Pt (deg C): 205.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.75E-010 (Modified Grain method) Subcooled liquid VP: 6.37E-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): 0.01459 log Kow used: 6.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1179 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.296E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.74 (KowWin est) Log Kaw used: -9.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7814 Biowin2 (Non-Linear Model) : 0.7396 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9824 (months ) Biowin4 (Primary Survey Model) : 3.2202 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0745 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3824 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): 8.49E-006 Pa (6.37E-008 mm Hg) Log Koa (Koawin est ): 16.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.353 Octanol/air (Koa) model: 1.17E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.927 Mackay model : 0.966 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.9988 E-12 cm3/molecule-sec Half-Life = 0.764 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.169 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.527E+004 Log Koc: 4.403 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 = 4.491 (BCF = 3.097e+004) log Kow used: 6.74 (estimated) Volatilization from Water: Henry LC: 2.82E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.763E+008 hours (1.568E+007 days) Half-Life from Model Lake : 4.105E+009 hours (1.71E+008 days) Removal In Wastewater Treatment: Total removal: 93.69 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.91 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 0.000127 18.3 1000 Water 1.41 1.44e+003 1000 Soil 43.8 2.88e+003 1000 Sediment 54.8 1.3e+004 0 Persistence Time: 6e+003 hr
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