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4-(3-Aminopropyl)-5-(3-methoxy-2-naphthyl)-1,2-dihydro-3H-pyrazol-3-one
COc1cc2ccccc2cc1c3c(c(=O)[nH][nH]3)CCCN
InChI=1S/C17H19N3O2/c1-22-15-10-12-6-3-2-5-11(12)9-14(15)16-13(7-4-8-18)17(21)20-19-16/h2-3,5-6,9-10H,4,7-8,18H2,1H3,(H2,19,20,21)
RUYFZUFLMNZUHI-UHFFFAOYSA-N
CSID:3902628, http://www.chemspider.com/Chemical-Structure.3902628.html (accessed 18:49, Apr 29, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.94 (Adapted Stein & Brown method) Melting Pt (deg C): 223.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.41E-011 (Modified Grain method) Subcooled liquid VP: 7.18E-009 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): 456.1 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1977e+005 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 : 2.76E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.641E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -15.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8917 Biowin2 (Non-Linear Model) : 0.8951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5084 (weeks-months) Biowin4 (Primary Survey Model) : 3.5391 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1190 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6172 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): 9.57E-007 Pa (7.18E-009 mm Hg) Log Koa (Koawin est ): 17.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.13 Octanol/air (Koa) model: 1.07E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 189.3981 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.678 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.598E+004 Log Koc: 4.415 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 = 0.603 (BCF = 4.011) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 2.76E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.658E+014 hours (1.524E+013 days) Half-Life from Model Lake : 3.991E+015 hours (1.663E+014 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 5.43e-009 0.605 1000 Water 29.1 900 1000 Soil 70.8 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.27e+003 hr
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