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3-Benzyl-7-butyl-8-[(4,5-dichloro-6-oxo-1(6H)-pyridazinyl)methyl]-3,7-dihydro-1H-purine-2,6-dione
CCCCn1c(nc2c1c(=O)[nH]c(=O)n2Cc3ccccc3)Cn4c(=O)c(c(cn4)Cl)Cl
InChI=1S/C21H20Cl2N6O3/c1-2-3-9-27-15(12-29-20(31)16(23)14(22)10-24-29)25-18-17(27)19(30)26-21(32)28(18)11-13-7-5-4-6-8-13/h4-8,10H,2-3,9,11-12H2,1H3,(H,26,30,32)
HILJDZIPBLHCFV-UHFFFAOYSA-N
CSID:10964712, http://www.chemspider.com/Chemical-Structure.10964712.html (accessed 15:21, Apr 25, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 795.41 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.51E-020 (Modified Grain method) Subcooled liquid VP: 4.36E-016 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): 1.353 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27428 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Vinyl/Allyl Halides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.934E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -16.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.125 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5350 Biowin2 (Non-Linear Model) : 0.0218 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1227 (months ) Biowin4 (Primary Survey Model) : 3.2347 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6090 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2532 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): 5.81E-014 Pa (4.36E-016 mm Hg) Log Koa (Koawin est ): 20.125 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.16E+007 Octanol/air (Koa) model: 3.27E+007 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 = 72.0197 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.782 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.023261 E-17 cm3/molecule-sec Half-Life = 49.268 Days (at 7E11 mol/cm3) 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 : 7737 Log Koc: 3.889 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 = 1.898 (BCF = 79.02) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 4.3E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.969E+015 hours (1.237E+014 days) Half-Life from Model Lake : 3.238E+016 hours (1.349E+015 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 0.0116 3.55 1000 Water 10.1 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.625 1.3e+004 0 Persistence Time: 2.57e+003 hr
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