Try beta.chemspider
3,4,5-Triethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CCOc1cc(cc(c1OCC)OCC)C(=O)Nc2nc3c(s2)CCCC3
InChI=1S/C20H26N2O4S/c1-4-24-15-11-13(12-16(25-5-2)18(15)26-6-3)19(23)22-20-21-14-9-7-8-10-17(14)27-20/h11-12H,4-10H2,1-3H3,(H,21,22,23)
REXMPBFMEOBQOM-UHFFFAOYSA-N
CSID:920039, http://www.chemspider.com/Chemical-Structure.920039.html (accessed 23:41, May 5, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.29 (Adapted Stein & Brown method) Melting Pt (deg C): 234.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-011 (Modified Grain method) Subcooled liquid VP: 1.81E-009 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): 0.2284 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19308 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.15E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.272E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -12.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1675 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1076 (months ) Biowin4 (Primary Survey Model) : 3.7211 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5075 Biowin6 (MITI Non-Linear Model): 0.2042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0294 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): 2.41E-007 Pa (1.81E-009 mm Hg) Log Koa (Koawin est ): 17.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.4 Octanol/air (Koa) model: 7.76E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.3128 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.700 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.181E+004 Log Koc: 4.791 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 = 3.074 (BCF = 1187) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 6.15E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.881E+011 hours (7.839E+009 days) Half-Life from Model Lake : 2.052E+012 hours (8.551E+010 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 1.88e-005 1.02 1000 Water 6.53 1.44e+003 1000 Soil 77.5 2.88e+003 1000 Sediment 16 1.3e+004 0 Persistence Time: 3.39e+003 hr
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