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1-(4-Bromo-2-ethylphenyl)-3-(4-nitrophenyl)urea
CCc1cc(ccc1NC(=O)Nc2ccc(cc2)[N+](=O)[O-])Br
InChI=1S/C15H14BrN3O3/c1-2-10-9-11(16)3-8-14(10)18-15(20)17-12-4-6-13(7-5-12)19(21)22/h3-9H,2H2,1H3,(H2,17,18,20)
LHVLPDBCSKBUIE-UHFFFAOYSA-N
CSID:2229062, http://www.chemspider.com/Chemical-Structure.2229062.html (accessed 04:57, May 6, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.07 (Adapted Stein & Brown method) Melting Pt (deg C): 207.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.46E-010 (Modified Grain method) Subcooled liquid VP: 5.49E-008 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): 0.1536 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0032887 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 : 2.56E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.015E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -10.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2134 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0139 (months ) Biowin4 (Primary Survey Model) : 2.9919 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3899 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2474 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): 7.32E-006 Pa (5.49E-008 mm Hg) Log Koa (Koawin est ): 16.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.41 Octanol/air (Koa) model: 4.57E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.937 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.3283 E-12 cm3/molecule-sec Half-Life = 0.501 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.018 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7421 Log Koc: 3.870 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 = 3.375 (BCF = 2371) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 2.56E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.365E+009 hours (1.819E+008 days) Half-Life from Model Lake : 4.761E+010 hours (1.984E+009 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 2.06e-005 12 1000 Water 4.94 1.44e+003 1000 Soil 67.1 2.88e+003 1000 Sediment 27.9 1.3e+004 0 Persistence Time: 3.92e+003 hr
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