- 1 of 1 defined stereocentres
7-[(2S)-3-(4-Ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purine-2,6-dione
CCc1ccc(cc1)OC[C@H](Cn2c3c(=O)[nH]c(=O)n(c3nc2NCCc4ccccc4)C)O
InChI=1S/C25H29N5O4/c1-3-17-9-11-20(12-10-17)34-16-19(31)15-30-21-22(29(2)25(33)28-23(21)32)27-24(30)26-14-13-18-7-5-4-6-8-18/h4-12,19,31H,3,13-16H2,1-2H3,(H,26,27)(H,28,32,33)/t19-/m0/s1
GRPRUPGRTIXUIA-IBGZPJMESA-N
CSID:850314, http://www.chemspider.com/Chemical-Structure.850314.html (accessed 18:20, Dec 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 787.85 (Adapted Stein & Brown method) Melting Pt (deg C): 347.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-023 (Modified Grain method) Subcooled liquid VP: 1.27E-019 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): 0.419 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33351 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.54E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.916E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -19.645 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.705 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8212 Biowin2 (Non-Linear Model) : 0.6982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0140 (months ) Biowin4 (Primary Survey Model) : 3.1450 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4072 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2622 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): 1.69E-017 Pa (1.27E-019 mm Hg) Log Koa (Koawin est ): 23.705 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E+011 Octanol/air (Koa) model: 1.24E+011 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 = 100.1047 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.282 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 : 1255 Log Koc: 3.099 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 = 1.774 (BCF = 59.49) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 5.54E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.275E+018 hours (9.481E+016 days) Half-Life from Model Lake : 2.482E+019 hours (1.034E+018 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.029 2.56 1000 Water 10.4 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 3.62 1.3e+004 0 Persistence Time: 2.25e+003 hr
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