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1-(3-Ethylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
S=C(Nc1cc(ccc1)C(F)(F)F)Nc2cc(ccc2)CC
InChI=1S/C16H15F3N2S/c1-2-11-5-3-7-13(9-11)20-15(22)21-14-8-4-6-12(10-14)16(17,18)19/h3-10H,2H2,1H3,(H2,20,21,22)
SZRBOGKBYDGSAG-UHFFFAOYSA-N
CSID:6742792, http://www.chemspider.com/Chemical-Structure.6742792.html (accessed 00:07, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.53 (Adapted Stein & Brown method) Melting Pt (deg C): 144.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.2E-007 (Modified Grain method) Subcooled liquid VP: 1.33E-005 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): 0.3105 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00011094 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.12E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.127E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -4.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3375 Biowin2 (Non-Linear Model) : 0.0180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8403 (months ) Biowin4 (Primary Survey Model) : 3.2423 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0636 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6966 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): 0.00177 Pa (1.33E-005 mm Hg) Log Koa (Koawin est ): 9.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00169 Octanol/air (Koa) model: 0.00159 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0576 Mackay model : 0.119 Octanol/air (Koa) model: 0.113 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.5552 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.130 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.843E+004 Log Koc: 4.266 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 = 3.315 (BCF = 2068) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 6.12E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1725 hours (71.87 days) Half-Life from Model Lake : 1.897E+004 hours (790.3 days) Removal In Wastewater Treatment: Total removal: 83.34 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 0.042 2.26 1000 Water 7.4 1.44e+003 1000 Soil 57.2 2.88e+003 1000 Sediment 35.4 1.3e+004 0 Persistence Time: 2.46e+003 hr
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