Try beta.chemspider
1-(4-Fluorophenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
c1ccc(cc1)C(CNC(=S)Nc2ccc(cc2)F)O
InChI=1S/C15H15FN2OS/c16-12-6-8-13(9-7-12)18-15(20)17-10-14(19)11-4-2-1-3-5-11/h1-9,14,19H,10H2,(H2,17,18,20)
CQOFVOYTTOVJTE-UHFFFAOYSA-N
CSID:2192000, http://www.chemspider.com/Chemical-Structure.2192000.html (accessed 05:19, Jun 1, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.16 (Adapted Stein & Brown method) Melting Pt (deg C): 160.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-009 (Modified Grain method) Subcooled liquid VP: 5.4E-008 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): 1611 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.026 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.75E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.194E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -10.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.726 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2963 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2783 (weeks-months) Biowin4 (Primary Survey Model) : 3.7821 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2671 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1806 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): 7.2E-006 Pa (5.4E-008 mm Hg) Log Koa (Koawin est ): 12.726 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.417 Octanol/air (Koa) model: 1.31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.2003 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.268 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 170.9 Log Koc: 2.233 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 = 0.405 (BCF = 2.538) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 8.75E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.14E+009 hours (4.751E+007 days) Half-Life from Model Lake : 1.244E+010 hours (5.183E+008 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 0.000151 2.54 1000 Water 18.6 900 1000 Soil 81.3 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 1.56e+003 hr
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