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1,3-Dimethyl-8-(3-methyl-1-piperidinyl)-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purine-2,6-dione
CC1CCCN(C1)c2nc3c(n2CC(=C)C)c(=O)n(c(=O)n3C)C
InChI=1S/C17H25N5O2/c1-11(2)9-22-13-14(19(4)17(24)20(5)15(13)23)18-16(22)21-8-6-7-12(3)10-21/h12H,1,6-10H2,2-5H3
CJYJOGMVJZKOMV-UHFFFAOYSA-N
CSID:2408042, http://www.chemspider.com/Chemical-Structure.2408042.html (accessed 20:46, Apr 26, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.97 (Adapted Stein & Brown method) Melting Pt (deg C): 235.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.74E-012 (Modified Grain method) Subcooled liquid VP: 1.46E-009 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): 2.704 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.158 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.248E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -10.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.254 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3845 Biowin2 (Non-Linear Model) : 0.0194 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2120 (months ) Biowin4 (Primary Survey Model) : 3.0816 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2039 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1187 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): 1.95E-007 Pa (1.46E-009 mm Hg) Log Koa (Koawin est ): 14.254 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.4 Octanol/air (Koa) model: 44.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.8817 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.089 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 188.3 Log Koc: 2.275 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 = 2.430 (BCF = 269.3) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 1.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.662E+008 hours (2.776E+007 days) Half-Life from Model Lake : 7.267E+009 hours (3.028E+008 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.00618 1.99 1000 Water 8.95 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.18 1.3e+004 0 Persistence Time: 2.71e+003 hr
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