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7-[3-(4-Ethylphenoxy)-2-hydroxypropyl]-8-hydrazino-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CCc1ccc(cc1)OCC(Cn2c3c(=O)[nH]c(=O)n(c3nc2NN)C)O
InChI=1S/C17H22N6O4/c1-3-10-4-6-12(7-5-10)27-9-11(24)8-23-13-14(19-16(23)21-18)22(2)17(26)20-15(13)25/h4-7,11,24H,3,8-9,18H2,1-2H3,(H,19,21)(H,20,25,26)
IMBPIUQYWIXNBR-UHFFFAOYSA-N
CSID:2357356, http://www.chemspider.com/Chemical-Structure.2357356.html (accessed 17:46, 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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.25 (Adapted Stein & Brown method) Melting Pt (deg C): 311.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-020 (Modified Grain method) Subcooled liquid VP: 4.06E-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): 581.2 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48897 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.83E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.111E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -21.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9146 Biowin2 (Non-Linear Model) : 0.8369 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3988 (weeks-months) Biowin4 (Primary Survey Model) : 3.4456 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3922 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3703 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): 5.41E-015 Pa (4.06E-017 mm Hg) Log Koa (Koawin est ): 22.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.54E+008 Octanol/air (Koa) model: 6.55E+009 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 = 83.4268 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.538 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 : 22.52 Log Koc: 1.353 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 = -0.557 (BCF = 0.2772) log Kow used: 1.03 (estimated) Volatilization from Water: Henry LC: 9.83E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.152E+020 hours (4.802E+018 days) Half-Life from Model Lake : 1.257E+021 hours (5.238E+019 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 6.74e-006 3.08 1000 Water 40.3 900 1000 Soil 59.6 1.8e+003 1000 Sediment 0.0856 8.1e+003 0 Persistence Time: 1.06e+003 hr
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