Try beta.chemspider
6-(2-Methyl-2-propanyl)-N-[5-(2-methyl-2-propanyl)-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CC(C)(C)c1cc(no1)NC(=O)c2csc3c2CCC(C3)C(C)(C)C
InChI=1S/C20H28N2O2S/c1-19(2,3)12-7-8-13-14(11-25-15(13)9-12)18(23)21-17-10-16(24-22-17)20(4,5)6/h10-12H,7-9H2,1-6H3,(H,21,22,23)
OSQIIXSRTJVTNN-UHFFFAOYSA-N
CSID:3353435, http://www.chemspider.com/Chemical-Structure.3353435.html (accessed 09:38, May 21, 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.64 (Adapted Stein & Brown method) Melting Pt (deg C): 205.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.24E-010 (Modified Grain method) Subcooled liquid VP: 6.7E-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): 0.1033 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8821 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.784E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -8.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4182 Biowin2 (Non-Linear Model) : 0.0539 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9240 (months ) Biowin4 (Primary Survey Model) : 3.2261 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0100 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3672 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): 8.93E-006 Pa (6.7E-008 mm Hg) Log Koa (Koawin est ): 14.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.336 Octanol/air (Koa) model: 75.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.924 Mackay model : 0.964 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 329.3772 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.381 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.003E+005 Log Koc: 5.001 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 = 3.550 (BCF = 3551) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 2.63E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.227E+007 hours (1.761E+006 days) Half-Life from Model Lake : 4.611E+008 hours (1.921E+007 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 0.00136 0.642 1000 Water 4.15 1.44e+003 1000 Soil 59 2.88e+003 1000 Sediment 36.9 1.3e+004 0 Persistence Time: 4.08e+003 hr
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