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1-Benzyl-4-hydrazino-1H-pyrazolo[3,4-d]pyrimidine
c1ccc(cc1)Cn2c3c(cn2)c(ncn3)NN
InChI=1S/C12H12N6/c13-17-11-10-6-16-18(12(10)15-8-14-11)7-9-4-2-1-3-5-9/h1-6,8H,7,13H2,(H,14,15,17)
ZALFWPZLXIOEBV-UHFFFAOYSA-N
CSID:592894, http://www.chemspider.com/Chemical-Structure.592894.html (accessed 00:07, Jul 7, 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) = 1.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.62 (Adapted Stein & Brown method) Melting Pt (deg C): 171.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-007 (Modified Grain method) Subcooled liquid VP: 4.09E-006 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): 2303 log Kow used: 1.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.96E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.702E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.25 (KowWin est) Log Kaw used: -13.693 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7612 Biowin2 (Non-Linear Model) : 0.8015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6902 (weeks-months) Biowin4 (Primary Survey Model) : 3.5060 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3738 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3789 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): 0.000545 Pa (4.09E-006 mm Hg) Log Koa (Koawin est ): 14.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0055 Octanol/air (Koa) model: 215 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.166 Mackay model : 0.306 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.7791 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.624 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.236 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2605 Log Koc: 3.416 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 = 0.260 (BCF = 1.822) log Kow used: 1.25 (estimated) Volatilization from Water: Henry LC: 4.96E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.83E+012 hours (7.624E+010 days) Half-Life from Model Lake : 1.996E+013 hours (8.317E+011 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 7.66e-009 1.25 1000 Water 37.3 900 1000 Soil 62.6 1.8e+003 1000 Sediment 0.0843 8.1e+003 0 Persistence Time: 1.11e+003 hr
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