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1-(2-Methylbenzyl)-3-({4-[(4-methyl-1-piperidinyl)carbonyl]cyclohexyl}methyl)thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
Cc1ccccc1Cn2c3ccsc3c(=O)n(c2=O)CC4CCC(CC4)C(=O)N5CCC(CC5)C
InChI=1S/C28H35N3O3S/c1-19-11-14-29(15-12-19)26(32)22-9-7-21(8-10-22)17-31-27(33)25-24(13-16-35-25)30(28(31)34)18-23-6-4-3-5-20(23)2/h3-6,13,16,19,21-22H,7-12,14-15,17-18H2,1-2H3
XJJKPRWZMAFMGN-UHFFFAOYSA-N
CSID:13155937, http://www.chemspider.com/Chemical-Structure.13155937.html (accessed 10:19, May 10, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 693.39 (Adapted Stein & Brown method) Melting Pt (deg C): 302.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-016 (Modified Grain method) Subcooled liquid VP: 2.51E-013 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): 0.02417 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016224 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.52E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.267E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -15.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.013 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7773 Biowin2 (Non-Linear Model) : 0.3245 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9792 (months ) Biowin4 (Primary Survey Model) : 3.2724 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3539 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5350 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): 3.35E-011 Pa (2.51E-013 mm Hg) Log Koa (Koawin est ): 21.013 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.96E+004 Octanol/air (Koa) model: 2.53E+008 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 = 134.0991 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.957 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 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 : 1.459E+006 Log Koc: 6.164 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 = 3.368 (BCF = 2336) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 4.52E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.878E+014 hours (1.199E+013 days) Half-Life from Model Lake : 3.14E+015 hours (1.308E+014 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.000129 1.87 1000 Water 5 1.44e+003 1000 Soil 67.4 2.88e+003 1000 Sediment 27.6 1.3e+004 0 Persistence Time: 3.89e+003 hr
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