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2-(1,2-Dimethyl-1H-indol-3-yl)-7-(2-methyl-2-propanyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
Cc1c(c2ccccc2n1C)C3Nc4c(c5c(s4)CC(CC5)C(C)(C)C)C(=O)N3
InChI=1S/C24H29N3OS/c1-13-19(15-8-6-7-9-17(15)27(13)5)21-25-22(28)20-16-11-10-14(24(2,3)4)12-18(16)29-23(20)26-21/h6-9,14,21,26H,10-12H2,1-5H3,(H,25,28)
QIBIRLHEBQQGBA-UHFFFAOYSA-N
CSID:3479194, http://www.chemspider.com/Chemical-Structure.3479194.html (accessed 09:56, May 14, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.25 (Adapted Stein & Brown method) Melting Pt (deg C): 259.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-013 (Modified Grain method) Subcooled liquid VP: 6.84E-011 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): 0.04265 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.389 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.79E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.326E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -8.943 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7882 Biowin2 (Non-Linear Model) : 0.4691 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9817 (months ) Biowin4 (Primary Survey Model) : 3.2864 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1350 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2480 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): 9.12E-009 Pa (6.84E-011 mm Hg) Log Koa (Koawin est ): 14.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 329 Octanol/air (Koa) model: 91.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 465.4018 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.547 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.759E+006 Log Koc: 6.575 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 = 3.636 (BCF = 4326) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 2.79E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.237E+007 hours (1.765E+006 days) Half-Life from Model Lake : 4.622E+008 hours (1.926E+007 days) Removal In Wastewater Treatment: Total removal: 89.71 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.96 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 0.00708 0.479 1000 Water 4.64 1.44e+003 1000 Soil 44.8 2.88e+003 1000 Sediment 50.6 1.3e+004 0 Persistence Time: 3.16e+003 hr
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