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7-(2-Hydroxy-3-phenoxypropyl)-3-methyl-8-[2-(4-nitrobenzylidene)hydrazino]-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)NN=Cc3ccc(cc3)[N+](=O)[O-])CC(COc4ccccc4)O
InChI=1S/C22H21N7O6/c1-27-19-18(20(31)25-22(27)32)28(12-16(30)13-35-17-5-3-2-4-6-17)21(24-19)26-23-11-14-7-9-15(10-8-14)29(33)34/h2-11,16,30H,12-13H2,1H3,(H,24,26)(H,25,31,32)
XFIVXBLTYSUXON-UHFFFAOYSA-N
CSID:3414119, http://www.chemspider.com/Chemical-Structure.3414119.html (accessed 03:21, May 6, 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) = 1.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 825.51 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-024 (Modified Grain method) Subcooled liquid VP: 7.19E-021 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): 15.22 log Kow used: 1.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6244 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 : 1.37E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.803E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (KowWin est) Log Kaw used: -22.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.912 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6330 Biowin2 (Non-Linear Model) : 0.2418 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0939 (months ) Biowin4 (Primary Survey Model) : 3.2591 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4327 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1318 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): 9.59E-019 Pa (7.19E-021 mm Hg) Log Koa (Koawin est ): 23.912 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.13E+012 Octanol/air (Koa) model: 2E+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 = 80.1490 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.601 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 : 615.6 Log Koc: 2.789 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 = -0.075 (BCF = 0.841) log Kow used: 1.66 (estimated) Volatilization from Water: Henry LC: 1.37E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.358E+020 hours (3.899E+019 days) Half-Life from Model Lake : 1.021E+022 hours (4.254E+020 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 0.00444 3.2 1000 Water 31.2 1.44e+003 1000 Soil 68.7 2.88e+003 1000 Sediment 0.0888 1.3e+004 0 Persistence Time: 1.57e+003 hr
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