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- Double-bond stereo
7-(2-Hydroxyethyl)-8-[(2E)-2-(2-hydroxy-3-methoxybenzylidene)hydrazino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(nc1=O)O)n(c(n2)N/N=C/c3cccc(c3O)OC)CCO
InChI=1S/C16H18N6O5/c1-21-13-11(14(25)19-16(21)26)22(6-7-23)15(18-13)20-17-8-9-4-3-5-10(27-2)12(9)24/h3-5,8,23-24H,6-7H2,1-2H3,(H,18,20)(H,19,25,26)/b17-8+
YRASPQVTOBRNPQ-CAOOACKPSA-N
CSID:21341035, http://www.chemspider.com/Chemical-Structure.21341035.html (accessed 11:13, Apr 26, 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) = 0.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.18 (Adapted Stein & Brown method) Melting Pt (deg C): 280.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-018 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 129.4 log Kow used: 0.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.9613e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Benzyl Alcohols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.053E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.26 (KowWin est) Log Kaw used: -21.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9758 Biowin2 (Non-Linear Model) : 0.8773 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5301 (weeks-months) Biowin4 (Primary Survey Model) : 3.5539 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1336 Biowin6 (MITI Non-Linear Model): 0.0190 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8672 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-013 Pa (1.07E-015 mm Hg) Log Koa (Koawin est ): 21.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+007 Octanol/air (Koa) model: 9.1E+008 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 = 80.0390 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.604 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 94.04 Log Koc: 1.973 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: 0.26 (estimated) Volatilization from Water: Henry LC: 1.2E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.44E+019 hours (3.933E+018 days) Half-Life from Model Lake : 1.03E+021 hours (4.291E+019 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 2.76e-007 3.21 1000 Water 45.2 900 1000 Soil 54.7 1.8e+003 1000 Sediment 0.0884 8.1e+003 0 Persistence Time: 989 hr
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