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N-(1H-Benzotriazol-1-ylmethyl)-9-pentofuranosyl-9H-purin-6-amine
c1ccc2c(c1)nnn2CNc3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O
InChI=1S/C17H18N8O4/c26-5-11-13(27)14(28)17(29-11)24-7-20-12-15(18-6-19-16(12)24)21-8-25-10-4-2-1-3-9(10)22-23-25/h1-4,6-7,11,13-14,17,26-28H,5,8H2,(H,18,19,21)
RYOGMVJQEWXRPJ-UHFFFAOYSA-N
CSID:2987728, http://www.chemspider.com/Chemical-Structure.2987728.html (accessed 01:19, Apr 30, 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) = -0.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.68 (Adapted Stein & Brown method) Melting Pt (deg C): 298.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.42E-021 (Modified Grain method) Subcooled liquid VP: 1.07E-017 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): 33.62 log Kow used: -0.53 (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: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.469E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.53 (KowWin est) Log Kaw used: -24.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.841 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4530 Biowin2 (Non-Linear Model) : 0.0096 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6551 (weeks-months) Biowin4 (Primary Survey Model) : 3.5432 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0521 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3365 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): 1.43E-015 Pa (1.07E-017 mm Hg) Log Koa (Koawin est ): 23.841 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+009 Octanol/air (Koa) model: 1.7E+011 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 = 247.0500 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.520 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 : 63.12 Log Koc: 1.800 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: -0.53 (estimated) Volatilization from Water: Henry LC: 1.04E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.124E+023 hours (4.682E+021 days) Half-Life from Model Lake : 1.226E+024 hours (5.107E+022 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 2.72e-008 1.04 1000 Water 46.3 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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