2-Amino-7-(2,3-dihydroxypropyl)-3,7-dihydro-6H-purin-6-one
c1nc2c(n1CC(CO)O)c(=O)nc([nH]2)N
InChI=1S/C8H11N5O3/c9-8-11-6-5(7(16)12-8)13(3-10-6)1-4(15)2-14/h3-4,14-15H,1-2H2,(H3,9,11,12,16)
CITNURIPFANLSS-UHFFFAOYSA-N
CSID:326370, http://www.chemspider.com/Chemical-Structure.326370.html (accessed 23:38, Sep 26, 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) = -2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.43 (Adapted Stein & Brown method) Melting Pt (deg C): 243.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-015 (Modified Grain method) Subcooled liquid VP: 4.78E-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): 1e+006 log Kow used: -2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.134E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.84 (KowWin est) Log Kaw used: -19.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7240 Biowin2 (Non-Linear Model) : 0.5348 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8865 (weeks ) Biowin4 (Primary Survey Model) : 3.6733 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2631 Biowin6 (MITI Non-Linear Model): 0.0899 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6145 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): 6.37E-011 Pa (4.78E-013 mm Hg) Log Koa (Koawin est ): 16.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.71E+004 Octanol/air (Koa) model: 6.58E+003 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 = 90.4876 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.418 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: -2.84 (estimated) Volatilization from Water: Henry LC: 1.32E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.656E+017 hours (2.773E+016 days) Half-Life from Model Lake : 7.261E+018 hours (3.026E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 9.41e-008 2.84 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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