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1-{5-(2-Methyl-2-propanyl)-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]-2-thienyl}-3-(1-naphthyl)urea
CC(C)(C)C1=CC(=C(S1)NC(=O)NC2=CC=CC3=CC=CC=C32)C(=O)N4CCC(=O)NCC4
InChI=1S/C25H28N4O3S/c1-25(2,3)20-15-18(23(31)29-13-11-21(30)26-12-14-29)22(33-20)28-24(32)27-19-10-6-8-16-7-4-5-9-17(16)19/h4-10,15H,11-14H2,1-3H3,(H,26,30)(H2,27,28,32)
SNHWMEWYAPKRQL-UHFFFAOYSA-N
CSID:9779848, http://www.chemspider.com/Chemical-Structure.9779848.html (accessed 11:39, Apr 23, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 727.98 (Adapted Stein & Brown method) Melting Pt (deg C): 319.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-017 (Modified Grain method) Subcooled liquid VP: 2.96E-014 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): 1.338 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11627 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 : 5.88E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.579E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -21.619 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7627 Biowin2 (Non-Linear Model) : 0.5177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8520 (months ) Biowin4 (Primary Survey Model) : 3.4349 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2032 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1161 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): 3.95E-012 Pa (2.96E-014 mm Hg) Log Koa (Koawin est ): 25.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.6E+005 Octanol/air (Koa) model: 2.94E+012 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 = 260.7173 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.538 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 : 7.917E+004 Log Koc: 4.899 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 = 1.964 (BCF = 91.99) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 5.88E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.146E+020 hours (8.943E+018 days) Half-Life from Model Lake : 2.341E+021 hours (9.755E+019 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 2.19e-009 0.985 1000 Water 9.27 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.722 1.3e+004 0 Persistence Time: 2.82e+003 hr
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