Try beta.chemspider
- 1 of 1 defined stereocentres
7-[(2S)-2-Hydroxypropyl]-1,3-dimethyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione
O=C3c2c(nc(N1CCOCC1)n2C[C@@H](O)C)N(C(=O)N3C)C
InChI=1S/C14H21N5O4/c1-9(20)8-19-10-11(16(2)14(22)17(3)12(10)21)15-13(19)18-4-6-23-7-5-18/h9,20H,4-8H2,1-3H3/t9-/m0/s1
OLBJLNRLEHQINS-VIFPVBQESA-N
CSID:5549670, http://www.chemspider.com/Chemical-Structure.5549670.html (accessed 07:40, Jun 17, 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) = -0.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.00 (Adapted Stein & Brown method) Melting Pt (deg C): 245.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.24E-015 (Modified Grain method) Subcooled liquid VP: 1.28E-012 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): 482.8 log Kow used: -0.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6185e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.618E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.05 (KowWin est) Log Kaw used: -16.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.939 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1997 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3811 (weeks-months) Biowin4 (Primary Survey Model) : 3.2129 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0932 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2219 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): 1.71E-010 Pa (1.28E-012 mm Hg) Log Koa (Koawin est ): 16.939 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E+004 Octanol/air (Koa) model: 2.13E+004 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 = 122.7420 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.046 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 : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -0.05 (estimated) Volatilization from Water: Henry LC: 2.51E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.194E+015 hours (1.748E+014 days) Half-Life from Model Lake : 4.576E+016 hours (1.907E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.97e-006 2.09 1000 Water 45.8 900 1000 Soil 54.1 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 981 hr
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