Try beta.chemspider
- 1 of 1 defined stereocentres
8-(Allylamino)-7-[(2S)-2,3-dihydroxypropyl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
O=C2N(c1nc(n(c1C(=O)N2)C[C@H](O)CO)NC\C=C)C
InChI=1S/C12H17N5O4/c1-3-4-13-11-14-9-8(17(11)5-7(19)6-18)10(20)15-12(21)16(9)2/h3,7,18-19H,1,4-6H2,2H3,(H,13,14)(H,15,20,21)/t7-/m0/s1
NKAZPPULGJTBBY-ZETCQYMHSA-N
CSID:5395113, http://www.chemspider.com/Chemical-Structure.5395113.html (accessed 12:52, Jun 14, 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) = -0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.47 (Adapted Stein & Brown method) Melting Pt (deg C): 277.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-018 (Modified Grain method) Subcooled liquid VP: 1.93E-015 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): 2226 log Kow used: -0.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4969e+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 : 3.91E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.551E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.63 (KowWin est) Log Kaw used: -17.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6907 Biowin2 (Non-Linear Model) : 0.2982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7316 (weeks-months) Biowin4 (Primary Survey Model) : 3.5722 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1148 Biowin6 (MITI Non-Linear Model): 0.0194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4358 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): 2.57E-013 Pa (1.93E-015 mm Hg) Log Koa (Koawin est ): 17.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+007 Octanol/air (Koa) model: 3.6E+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 = 88.2661 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.454 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): 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: -0.63 (estimated) Volatilization from Water: Henry LC: 3.91E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.573E+016 hours (1.072E+015 days) Half-Life from Model Lake : 2.807E+017 hours (1.17E+016 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 0.000494 2.58 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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