1-{1-[2-(1,1-Dioxido-4-thiomorpholinyl)-2-oxoethyl]-3-(2-methyl-2-propanyl)-1H-pyrazol-5-yl}-3-(2-naphthyl)urea
CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=CC3=CC=CC=C3C=C2)CC(=O)N4CCS(=O)(=O)CC4
InChI=1S/C24H29N5O4S/c1-24(2,3)20-15-21(29(27-20)16-22(30)28-10-12-34(32,33)13-11-28)26-23(31)25-19-9-8-17-6-4-5-7-18(17)14-19/h4-9,14-15H,10-13,16H2,1-3H3,(H2,25,26,31)
ZTXJXRZDKINTFZ-UHFFFAOYSA-N
CSID:9715082, http://www.chemspider.com/Chemical-Structure.9715082.html (accessed 00:37, Apr 19, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 694.29 (Adapted Stein & Brown method) Melting Pt (deg C): 303.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-016 (Modified Grain method) Subcooled liquid VP: 2.37E-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): 7.98 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4121 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.459E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -21.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5435 Biowin2 (Non-Linear Model) : 0.0526 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8642 (months ) Biowin4 (Primary Survey Model) : 3.2020 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3370 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5222 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): 3.16E-011 Pa (2.37E-013 mm Hg) Log Koa (Koawin est ): 23.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.49E+004 Octanol/air (Koa) model: 1.04E+011 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 = 443.5443 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.363 Min 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 : 2.582E+004 Log Koc: 4.412 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 = 1.156 (BCF = 14.31) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 1.49E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.641E+019 hours (3.6E+018 days) Half-Life from Model Lake : 9.427E+020 hours (3.928E+019 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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-010 0.579 1000 Water 15.8 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 0.115 1.3e+004 0 Persistence Time: 2.29e+003 hr
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