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5-Methyl-2-[2-(2-naphthyloxy)ethyl]-2,4-dihydro-3H-pyrazol-3-one
CC1=NN(C(=O)C1)CCOc2ccc3ccccc3c2
InChI=1S/C16H16N2O2/c1-12-10-16(19)18(17-12)8-9-20-15-7-6-13-4-2-3-5-14(13)11-15/h2-7,11H,8-10H2,1H3
ISBUYSPRIJRBKX-UHFFFAOYSA-N
CSID:39138, http://www.chemspider.com/Chemical-Structure.39138.html (accessed 04:23, Apr 24, 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) = 3.34 Log Kow (Exper. database match) = 2.74 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.63 (Adapted Stein & Brown method) Melting Pt (deg C): 183.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-008 (Modified Grain method) Subcooled liquid VP: 9.95E-007 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): 85.38 log Kow used: 2.74 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0607 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.139E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (exp database) Log Kaw used: -9.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.794 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7517 Biowin2 (Non-Linear Model) : 0.8095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5481 (weeks-months) Biowin4 (Primary Survey Model) : 3.5377 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2856 Biowin6 (MITI Non-Linear Model): 0.1255 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1985 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): 0.000133 Pa (9.95E-007 mm Hg) Log Koa (Koawin est ): 11.794 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0226 Octanol/air (Koa) model: 0.153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.45 Mackay model : 0.644 Octanol/air (Koa) model: 0.924 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.1294 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.544 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.547 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.635E+004 Log Koc: 4.213 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 = 1.410 (BCF = 25.69) log Kow used: 2.74 (expkow database) Volatilization from Water: Henry LC: 2.16E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.44E+007 hours (1.85E+006 days) Half-Life from Model Lake : 4.844E+008 hours (2.018E+007 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 0.000357 1.09 1000 Water 14.2 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.185 8.1e+003 0 Persistence Time: 1.71e+003 hr
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