1-{4-[4-(1,3-Benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl}-3-methylurea
O=C(NC)Nc1ccc(cc1)c4nncc4c2nc3ccccc3o2 CopyCopied
InChI=1S/C18H15N5O2/c1-19-18(24)21-12-8-6-11(7-9-12)16-13(10-20-23-16)17-22-14-4-2-3-5-15(14)25-17/h2-10H,1H3,(H,20,23)(H2,19,21,24) CopyCopied
UALGAHJCTDBJRR-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.52 (Adapted Stein & Brown method) Melting Pt (deg C): 257.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-013 (Modified Grain method) Subcooled liquid VP: 9.09E-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): 58.94 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.227 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 : 1.75E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.944E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -17.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5893 Biowin2 (Non-Linear Model) : 0.1531 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4647 (weeks-months) Biowin4 (Primary Survey Model) : 3.3682 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2022 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1024 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): 1.21E-008 Pa (9.09E-011 mm Hg) Log Koa (Koawin est ): 19.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 248 Octanol/air (Koa) model: 1.06E+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 = 92.3464 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.390 Hrs 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 : 2.208E+004 Log Koc: 4.344 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 = 1.218 (BCF = 16.54) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 1.75E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.099E+015 hours (2.541E+014 days) Half-Life from Model Lake : 6.654E+016 hours (2.772E+015 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 2.49e-008 2.78 1000 Water 16.1 900 1000 Soil 83.7 1.8e+003 1000 Sediment 0.13 8.1e+003 0 Persistence Time: 1.64e+003 hr
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