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1-(4-Methylphenyl)-3-(2-{[6-(1H-pyrazol-1-yl)-3-pyridazinyl]amino}ethyl)urea
Cc1ccc(cc1)NC(=O)NCCNc2ccc(nn2)n3cccn3
InChI=1S/C17H19N7O/c1-13-3-5-14(6-4-13)21-17(25)19-11-10-18-15-7-8-16(23-22-15)24-12-2-9-20-24/h2-9,12H,10-11H2,1H3,(H,18,22)(H2,19,21,25)
QEOPFSPWIXLLBZ-UHFFFAOYSA-N
CSID:17587804, http://www.chemspider.com/Chemical-Structure.17587804.html (accessed 01:37, Jun 14, 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.52 (Adapted Stein & Brown method) Melting Pt (deg C): 246.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-012 (Modified Grain method) Subcooled liquid VP: 4.06E-010 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): 296.3 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2920.9 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 : 4.88E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.427E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -20.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4078 Biowin2 (Non-Linear Model) : 0.0426 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2438 (months ) Biowin4 (Primary Survey Model) : 3.1841 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2350 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6204 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): 5.41E-008 Pa (4.06E-010 mm Hg) Log Koa (Koawin est ): 22.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 55.4 Octanol/air (Koa) model: 5.37E+009 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 = 108.4175 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.184 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 : 1716 Log Koc: 3.235 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 = 0.559 (BCF = 3.622) log Kow used: 1.63 (estimated) Volatilization from Water: Henry LC: 4.88E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.204E+019 hours (9.182E+017 days) Half-Life from Model Lake : 2.404E+020 hours (1.002E+019 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 1.52e-012 2.37 1000 Water 31.4 1.44e+003 1000 Soil 68.5 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.59e+003 hr
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