5-(2-Acetyl-1,2,3,4-tetrahydro-1-isoquinolinyl)-3-butyl-6-hydroxy-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone
CCCCn1c(=O)c(c(nc1S)O)C2c3ccccc3CCN2C(=O)C
InChI=1S/C19H23N3O3S/c1-3-4-10-22-18(25)15(17(24)20-19(22)26)16-14-8-6-5-7-13(14)9-11-21(16)12(2)23/h5-8,16,24H,3-4,9-11H2,1-2H3,(H,20,26)
JJEKPADKTMZJJQ-UHFFFAOYSA-N
CSID:21351453, http://www.chemspider.com/Chemical-Structure.21351453.html (accessed 22:41, Apr 19, 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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.41 (Adapted Stein & Brown method) Melting Pt (deg C): 252.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-015 (Modified Grain method) Subcooled liquid VP: 3.93E-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): 79.88 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.936E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -16.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.088 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3119 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6489 (weeks-months) Biowin4 (Primary Survey Model) : 4.0498 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1517 Biowin6 (MITI Non-Linear Model): 0.0356 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1562 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): 5.24E-011 Pa (3.93E-013 mm Hg) Log Koa (Koawin est ): 18.088 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.73E+004 Octanol/air (Koa) model: 3.01E+005 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 = 112.9247 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.137 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 1989 Log Koc: 3.299 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 = 0.875 (BCF = 7.501) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 2.24E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.051E+014 hours (2.105E+013 days) Half-Life from Model Lake : 5.51E+015 hours (2.296E+014 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 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 8.19e-005 1.07 1000 Water 22.2 900 1000 Soil 77.8 1.8e+003 1000 Sediment 0.0908 8.1e+003 0 Persistence Time: 1.44e+003 hr
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