Try beta.chemspider
- 1 of 1 defined stereocentres
3-Methyl-7-[(1R)-1-phenylethyl]-8-(1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione
C[C@H](c1ccccc1)n2c3c(=O)[nH]c(=O)n(c3nc2N4CCNCC4)C
InChI=1S/C18H22N6O2/c1-12(13-6-4-3-5-7-13)24-14-15(22(2)18(26)21-16(14)25)20-17(24)23-10-8-19-9-11-23/h3-7,12,19H,8-11H2,1-2H3,(H,21,25,26)/t12-/m1/s1
OZJASCJKXWVJDK-GFCCVEGCSA-N
CSID:975001, http://www.chemspider.com/Chemical-Structure.975001.html (accessed 14:22, Jun 16, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 671.05 (Adapted Stein & Brown method) Melting Pt (deg C): 292.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-015 (Modified Grain method) Subcooled liquid VP: 9.89E-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: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1402.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.67E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.130E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -15.824 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.004 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6555 Biowin2 (Non-Linear Model) : 0.2079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2076 (months ) Biowin4 (Primary Survey Model) : 3.0966 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2827 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9266 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): 1.32E-010 Pa (9.89E-013 mm Hg) Log Koa (Koawin est ): 18.004 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E+004 Octanol/air (Koa) model: 2.48E+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 = 150.0269 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.856 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 : 667.9 Log Koc: 2.825 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 = 0.980 (BCF = 9.543) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 3.67E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.003E+014 hours (1.251E+013 days) Half-Life from Model Lake : 3.276E+015 hours (1.365E+014 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 4.68e-005 1.71 1000 Water 19.5 1.44e+003 1000 Soil 80.4 2.88e+003 1000 Sediment 0.098 1.3e+004 0 Persistence Time: 2.07e+003 hr
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