Try beta.chemspider
2-{[2-(4-Methoxyphenyl)-2-oxoethyl]sulfanyl}-6-(trifluoromethyl)-4(1H)-pyrimidinone
COc1ccc(cc1)C(=O)CSc2[nH]c(=O)cc(n2)C(F)(F)F
InChI=1S/C14H11F3N2O3S/c1-22-9-4-2-8(3-5-9)10(20)7-23-13-18-11(14(15,16)17)6-12(21)19-13/h2-6H,7H2,1H3,(H,18,19,21)
RHTOSNURPFRVBT-UHFFFAOYSA-N
CSID:5846199, http://www.chemspider.com/Chemical-Structure.5846199.html (accessed 11:12, May 13, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.90 (Adapted Stein & Brown method) Melting Pt (deg C): 221.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.22E-011 (Modified Grain method) Subcooled liquid VP: 9.1E-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): 328.6 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 460.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.14E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.954E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -13.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2019 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8447 (months ) Biowin4 (Primary Survey Model) : 3.1315 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1418 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1134 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): 1.21E-006 Pa (9.1E-009 mm Hg) Log Koa (Koawin est ): 15.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.47 Octanol/air (Koa) model: 331 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.4656 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.095 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.667E+004 Log Koc: 4.222 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 = -0.359 (BCF = 0.4374) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 6.14E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.769E+012 hours (7.372E+010 days) Half-Life from Model Lake : 1.93E+013 hours (8.043E+011 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 7.94e-007 5.96 1000 Water 34 1.44e+003 1000 Soil 66 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.51e+003 hr
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