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2-[(4-Hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
c1cc(cc(c1)NC(=O)CSc2[nH]c(=O)cc(n2)O)C(F)(F)F
InChI=1S/C13H10F3N3O3S/c14-13(15,16)7-2-1-3-8(4-7)17-11(22)6-23-12-18-9(20)5-10(21)19-12/h1-5H,6H2,(H,17,22)(H2,18,19,20,21)
JSVHBTPGZPQLIG-UHFFFAOYSA-N
CSID:755047, http://www.chemspider.com/Chemical-Structure.755047.html (accessed 23:31, 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) = 0.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.85 (Adapted Stein & Brown method) Melting Pt (deg C): 278.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-017 (Modified Grain method) Subcooled liquid VP: 6.92E-015 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): 1544 log Kow used: 0.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 292.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.22E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.207E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.74 (KowWin est) Log Kaw used: -14.763 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6418 Biowin2 (Non-Linear Model) : 0.2566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9747 (months ) Biowin4 (Primary Survey Model) : 3.6155 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2399 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5962 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): 9.23E-013 Pa (6.92E-015 mm Hg) Log Koa (Koawin est ): 15.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.25E+006 Octanol/air (Koa) model: 782 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.4319 E-12 cm3/molecule-sec Half-Life = 0.390 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.679 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 194.6 Log Koc: 2.289 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 = 0.500 (BCF = 3.162) log Kow used: 0.74 (estimated) Volatilization from Water: Henry LC: 4.22E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.578E+013 hours (1.074E+012 days) Half-Life from Model Lake : 2.812E+014 hours (1.172E+013 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.0867 8.83 1000 Water 46.9 1.44e+003 1000 Soil 52.9 2.88e+003 1000 Sediment 0.0963 1.3e+004 0 Persistence Time: 1.11e+003 hr
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