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2-{[4-(2-Furyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(4-isopropylphenyl)acetamide
CC(C)c1ccc(cc1)NC(=O)CSc2nc(cc(n2)C(F)(F)F)c3ccco3
InChI=1S/C20H18F3N3O2S/c1-12(2)13-5-7-14(8-6-13)24-18(27)11-29-19-25-15(16-4-3-9-28-16)10-17(26-19)20(21,22)23/h3-10,12H,11H2,1-2H3,(H,24,27)
MHWFHBGQDMQQGM-UHFFFAOYSA-N
CSID:977709, http://www.chemspider.com/Chemical-Structure.977709.html (accessed 05:32, Jul 15, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.54 (Adapted Stein & Brown method) Melting Pt (deg C): 232.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-011 (Modified Grain method) Subcooled liquid VP: 2.13E-009 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): 0.1466 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41138 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.653E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -10.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2913 Biowin2 (Non-Linear Model) : 0.0046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6258 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1022 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2567 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7098 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): 2.84E-007 Pa (2.13E-009 mm Hg) Log Koa (Koawin est ): 15.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.6 Octanol/air (Koa) model: 1.33E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.4282 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.374 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.317E+005 Log Koc: 5.365 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 = 3.075 (BCF = 1188) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 3.59E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.348E+009 hours (1.395E+008 days) Half-Life from Model Lake : 3.652E+010 hours (1.522E+009 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 0.000335 2.75 1000 Water 3.09 4.32e+003 1000 Soil 84.9 8.64e+003 1000 Sediment 12 3.89e+004 0 Persistence Time: 9.14e+003 hr
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