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1-{3-[(1,1-Dioxido-4-thiomorpholinyl)carbonyl]-5-(2-methyl-2-propanyl)-2-thienyl}-3-(1-naphthyl)urea
CC(C)(C)C1=CC(=C(S1)NC(=O)NC2=CC=CC3=CC=CC=C32)C(=O)N4CCS(=O)(=O)CC4
InChI=1S/C24H27N3O4S2/c1-24(2,3)20-15-18(22(28)27-11-13-33(30,31)14-12-27)21(32-20)26-23(29)25-19-10-6-8-16-7-4-5-9-17(16)19/h4-10,15H,11-14H2,1-3H3,(H2,25,26,29)
MGCVZCZJPOZRQX-UHFFFAOYSA-N
CSID:9809219, http://www.chemspider.com/Chemical-Structure.9809219.html (accessed 21:52, May 2, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.27 (Adapted Stein & Brown method) Melting Pt (deg C): 302.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-016 (Modified Grain method) Subcooled liquid VP: 2.69E-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): 2.199 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044938 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.218E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -19.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.262 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5426 Biowin2 (Non-Linear Model) : 0.0512 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8597 (months ) Biowin4 (Primary Survey Model) : 3.1991 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3924 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5482 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): 3.59E-011 Pa (2.69E-013 mm Hg) Log Koa (Koawin est ): 22.262 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E+004 Octanol/air (Koa) model: 4.49E+009 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 = 257.3426 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.926 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 : 5.498E+004 Log Koc: 4.740 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 = 1.649 (BCF = 44.51) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 1.5E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.601E+017 hours (3.584E+016 days) Half-Life from Model Lake : 9.383E+018 hours (3.91E+017 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 5.75e-008 0.997 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.296 1.3e+004 0 Persistence Time: 2.7e+003 hr
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