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2-[6-(2-Chlorobenzyl)-5,7-dimethyl-1-oxo-1,6-dihydro-2H-pyrrolo[3,4-d]pyridazin-2-yl]-N-[2-(4-methyl-1-piperazinyl)ethyl]acetamide
Cc1c2cnn(c(=O)c2c(n1Cc3ccccc3Cl)C)CC(=O)NCCN4CCN(CC4)C
InChI=1S/C24H31ClN6O2/c1-17-20-14-27-31(16-22(32)26-8-9-29-12-10-28(3)11-13-29)24(33)23(20)18(2)30(17)15-19-6-4-5-7-21(19)25/h4-7,14H,8-13,15-16H2,1-3H3,(H,26,32)
NKQMONPVNVGZID-UHFFFAOYSA-N
CSID:20300393, http://www.chemspider.com/Chemical-Structure.20300393.html (accessed 11:39, May 5, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.87 (Adapted Stein & Brown method) Melting Pt (deg C): 293.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.15E-016 (Modified Grain method) Subcooled liquid VP: 8.85E-013 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): 28.2 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2543.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.011E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -17.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.849 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2499 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2382 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4952 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4481 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8649 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): 1.18E-010 Pa (8.85E-013 mm Hg) Log Koa (Koawin est ): 19.849 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54E+004 Octanol/air (Koa) model: 1.73E+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 = 417.9131 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.428 Min 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 : 1.107E+006 Log Koc: 6.044 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 = 0.733 (BCF = 5.413) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 2.51E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.062E+016 hours (2.109E+015 days) Half-Life from Model Lake : 5.523E+017 hours (2.301E+016 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 2.8e-007 0.614 1000 Water 27.3 4.32e+003 1000 Soil 72.6 8.64e+003 1000 Sediment 0.0947 3.89e+004 0 Persistence Time: 2.67e+003 hr
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