Try beta.chemspider
3-(2-Chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1-[(1-ethyl-2-pyrrolidinyl)methyl]urea
CCN1CCCC1CN(Cc2cc3ccc(c(c3[nH]c2=O)C)C)C(=O)Nc4ccccc4Cl
InChI=1S/C26H31ClN4O2/c1-4-30-13-7-8-21(30)16-31(26(33)28-23-10-6-5-9-22(23)27)15-20-14-19-12-11-17(2)18(3)24(19)29-25(20)32/h5-6,9-12,14,21H,4,7-8,13,15-16H2,1-3H3,(H,28,33)(H,29,32)
DQKTYJZNJBKWBK-UHFFFAOYSA-N
CSID:2445589, http://www.chemspider.com/Chemical-Structure.2445589.html (accessed 08:05, May 8, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.73 (Adapted Stein & Brown method) Melting Pt (deg C): 294.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.39E-016 (Modified Grain method) Subcooled liquid VP: 7.43E-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): 0.04726 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015438 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.37E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.609E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -18.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.606 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4570 Biowin2 (Non-Linear Model) : 0.0177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5018 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7890 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2706 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9208 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): 9.91E-011 Pa (7.43E-013 mm Hg) Log Koa (Koawin est ): 23.606 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.03E+004 Octanol/air (Koa) model: 9.91E+010 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 = 281.9960 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.309 Min 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 : 8.49E+005 Log Koc: 5.929 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 = 3.259 (BCF = 1816) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 8.37E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.512E+017 hours (6.299E+015 days) Half-Life from Model Lake : 1.649E+018 hours (6.871E+016 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 3.04e-008 0.627 1000 Water 2.65 4.32e+003 1000 Soil 79.8 8.64e+003 1000 Sediment 17.5 3.89e+004 0 Persistence Time: 9.86e+003 hr
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