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1-(2-Fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
c1ccc2c(c1)c(c[nH]2)CCNC(=S)Nc3ccccc3F
InChI=1S/C17H16FN3S/c18-14-6-2-4-8-16(14)21-17(22)19-10-9-12-11-20-15-7-3-1-5-13(12)15/h1-8,11,20H,9-10H2,(H2,19,21,22)
HPJJHZXDHSBDSM-UHFFFAOYSA-N
CSID:1718880, http://www.chemspider.com/Chemical-Structure.1718880.html (accessed 04:41, Jul 6, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.24 (Adapted Stein & Brown method) Melting Pt (deg C): 197.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-009 (Modified Grain method) Subcooled liquid VP: 1.73E-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): 50.84 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.061695 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.93E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.117E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -9.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0532 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9706 (months ) Biowin4 (Primary Survey Model) : 3.5459 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0085 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6865 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): 2.31E-005 Pa (1.73E-007 mm Hg) Log Koa (Koawin est ): 13.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.13 Octanol/air (Koa) model: 11.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.824 Mackay model : 0.912 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.2314 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.626 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.144E+004 Log Koc: 4.331 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 = 2.287 (BCF = 193.5) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 3.93E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.637E+008 hours (1.099E+007 days) Half-Life from Model Lake : 2.877E+009 hours (1.199E+008 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.000142 0.888 1000 Water 8.67 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.94 1.3e+004 0 Persistence Time: 2.89e+003 hr
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