1-(5-Chloro-2-pyridinyl)-3-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]thiourea
CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)Cl
InChI=1S/C15H16ClFN4OS/c1-2-22-12-6-8-18-11(14(12)17)5-7-19-15(23)21-13-4-3-10(16)9-20-13/h3-4,6,8-9H,2,5,7H2,1H3,(H2,19,20,21,23)
VEBKSFPYWMOUBR-UHFFFAOYSA-N
CSID:2272113, http://www.chemspider.com/Chemical-Structure.2272113.html (accessed 03:24, Dec 8, 2023)
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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.28 (Adapted Stein & Brown method) Melting Pt (deg C): 189.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.18E-009 (Modified Grain method) Subcooled liquid VP: 4.84E-007 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): 317.9 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7451 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.348E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -13.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3262 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1860 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3605 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0196 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6996 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): 6.45E-005 Pa (4.84E-007 mm Hg) Log Koa (Koawin est ): 15.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0465 Octanol/air (Koa) model: 1.15E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.627 Mackay model : 0.788 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.7921 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.479 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.707 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7571 Log Koc: 3.879 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 = 1.345 (BCF = 22.15) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 2.38E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.634E+011 hours (1.931E+010 days) Half-Life from Model Lake : 5.055E+012 hours (2.106E+011 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 2.03e-008 2.96 1000 Water 9.98 4.32e+003 1000 Soil 89.9 8.64e+003 1000 Sediment 0.126 3.89e+004 0 Persistence Time: 5.32e+003 hr
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