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1-(2,4-Dimethoxyphenyl)-3-[4-(4-morpholinylcarbonyl)phenyl]urea
COc1ccc(c(c1)OC)NC(=O)Nc2ccc(cc2)C(=O)N3CCOCC3
InChI=1S/C20H23N3O5/c1-26-16-7-8-17(18(13-16)27-2)22-20(25)21-15-5-3-14(4-6-15)19(24)23-9-11-28-12-10-23/h3-8,13H,9-12H2,1-2H3,(H2,21,22,25)
WKQKVHHUVSEQEU-UHFFFAOYSA-N
CSID:4969724, http://www.chemspider.com/Chemical-Structure.4969724.html (accessed 05:11, 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) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.74 (Adapted Stein & Brown method) Melting Pt (deg C): 241.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-012 (Modified Grain method) Subcooled liquid VP: 7.26E-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): 205.7 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4644 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 : 5.28E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.136E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -18.666 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6907 Biowin2 (Non-Linear Model) : 0.7849 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1683 (months ) Biowin4 (Primary Survey Model) : 3.6416 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2213 Biowin6 (MITI Non-Linear Model): 0.0339 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9402 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): 9.68E-008 Pa (7.26E-010 mm Hg) Log Koa (Koawin est ): 20.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31 Octanol/air (Koa) model: 3.44E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 257.4806 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.909 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 143.6 Log Koc: 2.157 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 = 0.439 (BCF = 2.745) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 5.28E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.177E+017 hours (9.071E+015 days) Half-Life from Model Lake : 2.375E+018 hours (9.895E+016 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 9.6e-011 0.997 1000 Water 35 1.44e+003 1000 Soil 64.9 2.88e+003 1000 Sediment 0.089 1.3e+004 0 Persistence Time: 1.48e+003 hr
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