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- Double-bond stereo
8-[(2E)-2-(2,4-Dihydroxybenzylidene)hydrazino]-7-(2-hydroxypropyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CC(Cn1c2c(=O)[nH]c(=O)n(c2nc1N/N=C/c3ccc(cc3O)O)C)O
InChI=1S/C16H18N6O5/c1-8(23)7-22-12-13(21(2)16(27)19-14(12)26)18-15(22)20-17-6-9-3-4-10(24)5-11(9)25/h3-6,8,23-25H,7H2,1-2H3,(H,18,20)(H,19,26,27)/b17-6+
SZFRLQFVFBMSEA-UBKPWBPPSA-N
CSID:18471540, http://www.chemspider.com/Chemical-Structure.18471540.html (accessed 03:03, Apr 27, 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) = 0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 743.30 (Adapted Stein & Brown method) Melting Pt (deg C): 326.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-021 (Modified Grain method) Subcooled liquid VP: 3.68E-018 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): 4794 log Kow used: 0.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.096e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Phenols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.68E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.490E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.64 (KowWin est) Log Kaw used: -25.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.090 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9597 Biowin2 (Non-Linear Model) : 0.6520 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6446 (weeks-months) Biowin4 (Primary Survey Model) : 3.5165 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0975 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5781 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): 4.91E-016 Pa (3.68E-018 mm Hg) Log Koa (Koawin est ): 26.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.11E+009 Octanol/air (Koa) model: 3.02E+013 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 = 213.5854 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.601 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 : 80.86 Log Koc: 1.908 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: 0.64 (estimated) Volatilization from Water: Henry LC: 8.68E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.305E+024 hours (5.438E+022 days) Half-Life from Model Lake : 1.424E+025 hours (5.932E+023 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 7.63e-009 1.2 1000 Water 43.7 900 1000 Soil 56.3 1.8e+003 1000 Sediment 0.0874 8.1e+003 0 Persistence Time: 1.01e+003 hr
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