3-Methyl-7-{2-[(4-methyl-2-pyrimidinyl)sulfanyl]ethyl}-8-(1-piperidinyl)-3,7-dihydro-1H-purine-2,6-dione
Cc1ccnc(n1)SCCn2c3c(=O)[nH]c(=O)n(c3nc2N4CCCCC4)C
InChI=1S/C18H23N7O2S/c1-12-6-7-19-16(20-12)28-11-10-25-13-14(23(2)18(27)22-15(13)26)21-17(25)24-8-4-3-5-9-24/h6-7H,3-5,8-11H2,1-2H3,(H,22,26,27)
DMUSVWDCMHZCHZ-UHFFFAOYSA-N
CSID:4246966, http://www.chemspider.com/Chemical-Structure.4246966.html (accessed 15:55, Mar 29, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.07 (Adapted Stein & Brown method) Melting Pt (deg C): 313.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-017 (Modified Grain method) Subcooled liquid VP: 6.58E-014 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): 4.281 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 143.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.726E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -15.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.473 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4058 Biowin2 (Non-Linear Model) : 0.0129 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9823 (months ) Biowin4 (Primary Survey Model) : 2.9120 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3113 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4291 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): 8.77E-012 Pa (6.58E-014 mm Hg) Log Koa (Koawin est ): 18.473 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.42E+005 Octanol/air (Koa) model: 7.29E+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 = 77.2815 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.661 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 : 418.7 Log Koc: 2.622 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 = 1.865 (BCF = 73.35) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 1.76E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.666E+013 hours (2.777E+012 days) Half-Life from Model Lake : 7.272E+014 hours (3.03E+013 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 0.00276 3.32 1000 Water 9.71 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.545 1.3e+004 0 Persistence Time: 2.73e+003 hr
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