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1-Cyclohexyl-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1,2-dihydro-3-quinolinyl)methyl]thiourea
CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(C3CCCCC3)C(=S)NCCCN(C)C
InChI=1S/C24H36N4O2S/c1-4-30-21-11-12-22-18(16-21)15-19(23(29)26-22)17-28(20-9-6-5-7-10-20)24(31)25-13-8-14-27(2)3/h11-12,15-16,20H,4-10,13-14,17H2,1-3H3,(H,25,31)(H,26,29)
KYQNIFNCGNVGAB-UHFFFAOYSA-N
CSID:2423336, http://www.chemspider.com/Chemical-Structure.2423336.html (accessed 13:09, May 10, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.22 (Adapted Stein & Brown method) Melting Pt (deg C): 262.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-013 (Modified Grain method) Subcooled liquid VP: 4.78E-011 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): 0.7565 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.58227 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.203E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -15.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8828 Biowin2 (Non-Linear Model) : 0.8912 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7952 (months ) Biowin4 (Primary Survey Model) : 3.4062 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1432 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2257 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): 6.37E-009 Pa (4.78E-011 mm Hg) Log Koa (Koawin est ): 19.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 471 Octanol/air (Koa) model: 1.62E+007 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 = 334.6375 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.013 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 : 6465 Log Koc: 3.811 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 = 2.301 (BCF = 199.9) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 2.94E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.199E+014 hours (1.75E+013 days) Half-Life from Model Lake : 4.581E+015 hours (1.909E+014 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 4.66e-007 0.556 1000 Water 8.62 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 2.02 1.3e+004 0 Persistence Time: 2.91e+003 hr
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