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N-benzyl-7-methoxy-1-(2-morpholinoethyl)indazole-3-carboxamide
COc4cccc3c4n(CCN1CCOCC1)nc3C(=O)NCc2ccccc2
InChI=1S/C22H26N4O3/c1-28-19-9-5-8-18-20(22(27)23-16-17-6-3-2-4-7-17)24-26(21(18)19)11-10-25-12-14-29-15-13-25/h2-9H,10-16H2,1H3,(H,23,27)
DKWGSTUZTBCUTJ-UHFFFAOYSA-N
Date of deprecation: 11:53, May 7, 2024 Reason for deprecation: Deprecate record:
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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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.23 (Adapted Stein & Brown method) Melting Pt (deg C): 253.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.16E-013 (Modified Grain method) Subcooled liquid VP: 1.59E-010 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): 15.3 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1081.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.751E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -17.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4773 Biowin2 (Non-Linear Model) : 0.1815 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9736 (months ) Biowin4 (Primary Survey Model) : 3.2683 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0347 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9461 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): 2.12E-008 Pa (1.59E-010 mm Hg) Log Koa (Koawin est ): 19.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 142 Octanol/air (Koa) model: 2.16E+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 = 236.5802 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.543 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 : 4321 Log Koc: 3.636 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 = 1.406 (BCF = 25.45) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 1.49E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.804E+015 hours (3.252E+014 days) Half-Life from Model Lake : 8.514E+016 hours (3.547E+015 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 7.71e-009 1.09 1000 Water 12.4 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.169 1.3e+004 0 Persistence Time: 2.54e+003 hr
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