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3-cyclohexyl-1-cyclopentyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(C3CCCC3)C(=S)NC4CCCCC4
InChI=1S/C24H33N3O2S/c1-2-29-21-12-13-22-17(15-21)14-18(23(28)26-22)16-27(20-10-6-7-11-20)24(30)25-19-8-4-3-5-9-19/h12-15,19-20H,2-11,16H2,1H3,(H,25,30)(H,26,28)
QAJUUQFPBJKTJK-UHFFFAOYSA-N
CSID:966865, http://www.chemspider.com/Chemical-Structure.966865.html (accessed 22:32, May 9, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.04 (Adapted Stein & Brown method) Melting Pt (deg C): 259.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-013 (Modified Grain method) Subcooled liquid VP: 7.36E-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): 0.04244 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015331 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.60E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.678E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -12.726 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0962 Biowin2 (Non-Linear Model) : 0.9897 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0877 (months ) Biowin4 (Primary Survey Model) : 3.7188 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2210 Biowin6 (MITI Non-Linear Model): 0.0269 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5103 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): 9.81E-009 Pa (7.36E-011 mm Hg) Log Koa (Koawin est ): 18.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 306 Octanol/air (Koa) model: 4.04E+005 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 = 264.4135 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.125 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 : 2021 Log Koc: 3.306 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 = 3.525 (BCF = 3352) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 4.6E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.632E+011 hours (1.097E+010 days) Half-Life from Model Lake : 2.871E+012 hours (1.196E+011 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.000306 0.655 1000 Water 4.13 1.44e+003 1000 Soil 61.1 2.88e+003 1000 Sediment 34.7 1.3e+004 0 Persistence Time: 4.22e+003 hr
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