Try beta.chemspider
3,3-Dimethyl-1-{5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}-1-butanone
Cc1c(nc(s1)NC)c2ccc3c(c2)CCN3C(=O)CC(C)(C)C
InChI=1S/C19H25N3OS/c1-12-17(21-18(20-5)24-12)14-6-7-15-13(10-14)8-9-22(15)16(23)11-19(2,3)4/h6-7,10H,8-9,11H2,1-5H3,(H,20,21)
LFACCHNZXFAJTL-UHFFFAOYSA-N
CSID:1198791, http://www.chemspider.com/Chemical-Structure.1198791.html (accessed 04:37, Jun 6, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.51 (Adapted Stein & Brown method) Melting Pt (deg C): 195.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-009 (Modified Grain method) Subcooled liquid VP: 2.27E-007 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): 0.4372 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69.832 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.41E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.763E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -12.744 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.654 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4312 Biowin2 (Non-Linear Model) : 0.0970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9640 (months ) Biowin4 (Primary Survey Model) : 3.2272 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1226 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4685 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): 3.03E-005 Pa (2.27E-007 mm Hg) Log Koa (Koawin est ): 17.654 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0991 Octanol/air (Koa) model: 1.11E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.782 Mackay model : 0.888 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.8740 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.857500 E-17 cm3/molecule-sec Half-Life = 0.106 Days (at 7E11 mol/cm3) Half-Life = 2.533 Hrs Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.779E+004 Log Koc: 4.444 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 = 3.078 (BCF = 1198) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 4.41E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.461E+011 hours (1.025E+010 days) Half-Life from Model Lake : 2.684E+012 hours (1.118E+011 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 1.08e-007 0.83 1000 Water 6.49 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 16.3 1.3e+004 0 Persistence Time: 3.4e+003 hr
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