Try beta.chemspider
3-Pentofuranosyl-3,7-dihydro-9H-[1,2,4]triazolo[1,5-a]purin-9-one
c1[nH]n2c(=O)c3c(nc2n1)n(cn3)C4C(C(C(O4)CO)O)O
InChI=1S/C11H12N6O5/c18-1-4-6(19)7(20)10(22-4)16-3-13-5-8(16)15-11-12-2-14-17(11)9(5)21/h2-4,6-7,10,18-20H,1H2,(H,12,14,15)
DWCGBIQIJAASDL-UHFFFAOYSA-N
CSID:267363, http://www.chemspider.com/Chemical-Structure.267363.html (accessed 01:40, May 22, 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) = -3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.46 (Adapted Stein & Brown method) Melting Pt (deg C): 270.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-018 (Modified Grain method) Subcooled liquid VP: 1.28E-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): 1e+006 log Kow used: -3.86 (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: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.27E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.026E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.86 (KowWin est) Log Kaw used: -20.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.807 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7296 Biowin2 (Non-Linear Model) : 0.1908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9892 (weeks ) Biowin4 (Primary Survey Model) : 3.7816 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0311 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2398 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-013 Pa (1.28E-015 mm Hg) Log Koa (Koawin est ): 16.807 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E+007 Octanol/air (Koa) model: 1.57E+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 = 224.5990 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.571 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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: -3.86 (estimated) Volatilization from Water: Henry LC: 5.27E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.951E+019 hours (8.127E+017 days) Half-Life from Model Lake : 2.128E+020 hours (8.866E+018 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 1.64e-006 1.13 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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