Try beta.chemspider
1-(2,4-Difluorophenyl)-3-{4-[(6-ethoxy-2-methyl-4-pyrimidinyl)amino]phenyl}urea
CCOc1cc(nc(n1)C)Nc2ccc(cc2)NC(=O)Nc3ccc(cc3F)F
InChI=1S/C20H19F2N5O2/c1-3-29-19-11-18(23-12(2)24-19)25-14-5-7-15(8-6-14)26-20(28)27-17-9-4-13(21)10-16(17)22/h4-11H,3H2,1-2H3,(H,23,24,25)(H2,26,27,28)
VDRQRFRCZGYTSC-UHFFFAOYSA-N
CSID:21086973, http://www.chemspider.com/Chemical-Structure.21086973.html (accessed 14:44, May 21, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.72 (Adapted Stein & Brown method) Melting Pt (deg C): 229.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-011 (Modified Grain method) Subcooled liquid VP: 3.19E-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): 2.411 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.84025 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 : 1.26E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.381E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -15.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1097 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2347 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1986 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2468 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4525 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): 4.25E-007 Pa (3.19E-009 mm Hg) Log Koa (Koawin est ): 18.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.05 Octanol/air (Koa) model: 2.08E+006 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 = 206.3094 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.622 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 : 5.238E+004 Log Koc: 4.719 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 = 2.102 (BCF = 126.4) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 1.26E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.286E+013 hours (3.869E+012 days) Half-Life from Model Lake : 1.013E+015 hours (4.221E+013 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 9.38e-009 1.24 1000 Water 4.53 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.728 3.89e+004 0 Persistence Time: 7.76e+003 hr
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