Try beta.chemspider
3-Benzyl-1-[(6,7-dimethoxy-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1-(3-pyridinylmethyl)urea
COc1cc2cc(c(=O)[nH]c2cc1OC)CN(Cc3cccnc3)C(=O)NCc4ccccc4
InChI=1S/C26H26N4O4/c1-33-23-12-20-11-21(25(31)29-22(20)13-24(23)34-2)17-30(16-19-9-6-10-27-14-19)26(32)28-15-18-7-4-3-5-8-18/h3-14H,15-17H2,1-2H3,(H,28,32)(H,29,31)
MBENVHPUZJYPSD-UHFFFAOYSA-N
CSID:567842, http://www.chemspider.com/Chemical-Structure.567842.html (accessed 14:04, Jun 16, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 695.05 (Adapted Stein & Brown method) Melting Pt (deg C): 303.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-016 (Modified Grain method) Subcooled liquid VP: 2.27E-013 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): 194.7 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0025 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.361E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -22.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.669 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9767 Biowin2 (Non-Linear Model) : 0.9791 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8233 (months ) Biowin4 (Primary Survey Model) : 3.5320 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1329 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2124 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): 3.03E-011 Pa (2.27E-013 mm Hg) Log Koa (Koawin est ): 24.669 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.91E+004 Octanol/air (Koa) model: 1.15E+012 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 = 245.5624 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.523 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 1.833E+005 Log Koc: 5.263 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 = 1.221 (BCF = 16.62) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 1.62E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.739E+020 hours (3.225E+019 days) Half-Life from Model Lake : 8.442E+021 hours (3.518E+020 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 8.54e-011 0.688 1000 Water 14.8 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 0.124 1.3e+004 0 Persistence Time: 2.36e+003 hr
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