- 2 of 2 defined stereocentres
2-Amino-9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydro-2-furanyl]-3,9-dihydro-6H-purin-6-one
c1nc2c(n1[C@H]3C=C[C@H](O3)CO)[nH]c(nc2=O)N
InChI=1S/C10H11N5O3/c11-10-13-8-7(9(17)14-10)12-4-15(8)6-2-1-5(3-16)18-6/h1-2,4-6,16H,3H2,(H3,11,13,14,17)/t5-,6+/m0/s1
FZYYPNOHKXTKLI-NTSWFWBYSA-N
CSID:397600, http://www.chemspider.com/Chemical-Structure.397600.html (accessed 05:28, Apr 20, 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) = -3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.84 (Adapted Stein & Brown method) Melting Pt (deg C): 225.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-013 (Modified Grain method) Subcooled liquid VP: 2.61E-011 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: -3.76 (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 Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.067E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.76 (KowWin est) Log Kaw used: -17.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4403 Biowin2 (Non-Linear Model) : 0.0551 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7997 (weeks ) Biowin4 (Primary Survey Model) : 3.6079 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2324 Biowin6 (MITI Non-Linear Model): 0.0247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7089 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): 3.48E-009 Pa (2.61E-011 mm Hg) Log Koa (Koawin est ): 13.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 862 Octanol/air (Koa) model: 7.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.6803 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.508 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.174999 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.363 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 : 31.33 Log Koc: 1.496 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: -3.76 (estimated) Volatilization from Water: Henry LC: 1.41E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.555E+015 hours (2.731E+014 days) Half-Life from Model Lake : 7.151E+016 hours (2.98E+015 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 1.68e-007 0.582 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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