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1-[4-(3-Amino-1,2-benzoxazol-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea
CC1=CC(=CC(=C1)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)ON=C4N)C
InChI=1S/C22H20N4O2/c1-13-10-14(2)12-17(11-13)25-22(27)24-16-8-6-15(7-9-16)18-4-3-5-19-20(18)21(23)26-28-19/h3-12H,1-2H3,(H2,23,26)(H2,24,25,27)
DLPARMNJOHFOLU-UHFFFAOYSA-N
CSID:9923786, http://www.chemspider.com/Chemical-Structure.9923786.html (accessed 11:36, Jun 4, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.68 (Adapted Stein & Brown method) Melting Pt (deg C): 258.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-013 (Modified Grain method) Subcooled liquid VP: 7.99E-011 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): 0.4979 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010107 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.195E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -15.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4458 Biowin2 (Non-Linear Model) : 0.0460 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0915 (months ) Biowin4 (Primary Survey Model) : 3.0650 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3884 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1396 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): 1.07E-008 Pa (7.99E-011 mm Hg) Log Koa (Koawin est ): 20.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 282 Octanol/air (Koa) model: 6.95E+007 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 = 295.6268 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.050 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 : 1.252E+006 Log Koc: 6.098 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 = 2.869 (BCF = 740) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 3.77E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.997E+014 hours (1.249E+013 days) Half-Life from Model Lake : 3.27E+015 hours (1.362E+014 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 3.19e-007 0.868 1000 Water 7.34 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 10 1.3e+004 0 Persistence Time: 3.18e+003 hr
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