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1-(3-Phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
c1ccc(cc1)Oc2cccc(c2)NC(=S)Nc3ccccc3C(F)(F)F
InChI=1S/C20H15F3N2OS/c21-20(22,23)17-11-4-5-12-18(17)25-19(27)24-14-7-6-10-16(13-14)26-15-8-2-1-3-9-15/h1-13H,(H2,24,25,27)
WDKCYBAGCXPHPU-UHFFFAOYSA-N
CSID:1584097, http://www.chemspider.com/Chemical-Structure.1584097.html (accessed 14:59, Jun 16, 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) = 6.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.53 (Adapted Stein & Brown method) Melting Pt (deg C): 196.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-009 (Modified Grain method) Subcooled liquid VP: 2.14E-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): 0.01717 log Kow used: 6.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2034e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.14E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.009E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.23 (KowWin est) Log Kaw used: -6.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5124 Biowin2 (Non-Linear Model) : 0.1919 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7376 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3004 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0374 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5762 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): 2.85E-005 Pa (2.14E-007 mm Hg) Log Koa (Koawin est ): 12.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.105 Octanol/air (Koa) model: 1.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.792 Mackay model : 0.894 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.1412 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.060 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.335E+004 Log Koc: 4.970 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 = 4.099 (BCF = 1.257e+004) log Kow used: 6.23 (estimated) Volatilization from Water: Henry LC: 9.14E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.262E+005 hours (5260 days) Half-Life from Model Lake : 1.377E+006 hours (5.739E+004 days) Removal In Wastewater Treatment: Total removal: 92.92 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.15 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 0.00815 2.12 1000 Water 1.22 4.32e+003 1000 Soil 47.3 8.64e+003 1000 Sediment 51.5 3.89e+004 0 Persistence Time: 1.01e+004 hr
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