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1-[3-(Benzyloxy)-2-pyridinyl]-3-(3-cyanophenyl)urea
c1ccc(cc1)COc2cccnc2NC(=O)Nc3cccc(c3)C#N
InChI=1S/C20H16N4O2/c21-13-16-8-4-9-17(12-16)23-20(25)24-19-18(10-5-11-22-19)26-14-15-6-2-1-3-7-15/h1-12H,14H2,(H2,22,23,24,25)
UGGPYOCOTMIGDI-UHFFFAOYSA-N
CSID:4291120, http://www.chemspider.com/Chemical-Structure.4291120.html (accessed 17:03, Jun 13, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.52 (Adapted Stein & Brown method) Melting Pt (deg C): 230.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-011 (Modified Grain method) Subcooled liquid VP: 2.87E-009 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): 0.762 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29443 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 : 6.71E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.053E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -15.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9960 Biowin2 (Non-Linear Model) : 0.9944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1055 (months ) Biowin4 (Primary Survey Model) : 3.3490 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0361 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7209 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): 3.83E-007 Pa (2.87E-009 mm Hg) Log Koa (Koawin est ): 19.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.84 Octanol/air (Koa) model: 1.83E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.1284 E-12 cm3/molecule-sec Half-Life = 0.462 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.550 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.156E+004 Log Koc: 4.334 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 = 2.617 (BCF = 414.2) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 6.71E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.619E+014 hours (6.747E+012 days) Half-Life from Model Lake : 1.766E+015 hours (7.36E+013 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 1.43e-008 11.1 1000 Water 8.04 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 5.09 1.3e+004 0 Persistence Time: 3.01e+003 hr
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