Ethyl {8-[(4-benzyl-1-piperidinyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}acetate
CCOC(=O)Cn1c(nc2c1c(=O)n(c(=O)n2C)C)CN3CCC(CC3)Cc4ccccc4
InChI=1S/C24H31N5O4/c1-4-33-20(30)16-29-19(25-22-21(29)23(31)27(3)24(32)26(22)2)15-28-12-10-18(11-13-28)14-17-8-6-5-7-9-17/h5-9,18H,4,10-16H2,1-3H3
MQYDAIUWXIRFHD-UHFFFAOYSA-N
CSID:2262174, http://www.chemspider.com/Chemical-Structure.2262174.html (accessed 05:12, Oct 3, 2023)
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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.93 (Adapted Stein & Brown method) Melting Pt (deg C): 294.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.28E-016 (Modified Grain method) Subcooled liquid VP: 7.33E-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): 3.37 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4556 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.84E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.289E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -15.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6833 Biowin2 (Non-Linear Model) : 0.6902 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0295 (months ) Biowin4 (Primary Survey Model) : 3.0707 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2571 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0824 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): 9.77E-011 Pa (7.33E-013 mm Hg) Log Koa (Koawin est ): 18.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.07E+004 Octanol/air (Koa) model: 1.03E+006 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 = 148.5508 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.864 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1884 Log Koc: 3.275 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.665 (BCF = 46.26) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 6.84E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.823E+014 hours (7.596E+012 days) Half-Life from Model Lake : 1.989E+015 hours (8.286E+013 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 9.13e-005 1.73 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.308 1.3e+004 0 Persistence Time: 2.71e+003 hr
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