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[4-Hydroxy-6-(3-phenoxyphenyl)-2-thioxo-4-(trifluoromethyl)hexahydro-5-pyrimidinyl](phenyl)methanone
c1ccc(cc1)C(=O)C2C(NC(=S)NC2(C(F)(F)F)O)c3cccc(c3)Oc4ccccc4
InChI=1S/C24H19F3N2O3S/c25-24(26,27)23(31)19(21(30)15-8-3-1-4-9-15)20(28-22(33)29-23)16-10-7-13-18(14-16)32-17-11-5-2-6-12-17/h1-14,19-20,31H,(H2,28,29,33)
QUSHGXPSJCXDML-UHFFFAOYSA-N
CSID:3740973, http://www.chemspider.com/Chemical-Structure.3740973.html (accessed 10:11, Apr 25, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.40 (Adapted Stein & Brown method) Melting Pt (deg C): 264.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-016 (Modified Grain method) Subcooled liquid VP: 6.41E-014 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): 1.587 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.057728 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.99E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.915E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -13.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.976 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4233 Biowin2 (Non-Linear Model) : 0.0470 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3392 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0083 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0164 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1070 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): 8.55E-012 Pa (6.41E-014 mm Hg) Log Koa (Koawin est ): 17.976 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.51E+005 Octanol/air (Koa) model: 2.32E+005 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 = 95.6758 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.342 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.607E+004 Log Koc: 4.206 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 = 1.921 (BCF = 83.28) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 7.99E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.593E+012 hours (6.637E+010 days) Half-Life from Model Lake : 1.738E+013 hours (7.24E+011 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.0129 2.68 1000 Water 4.68 4.32e+003 1000 Soil 88.4 8.64e+003 1000 Sediment 6.95 3.89e+004 0 Persistence Time: 6.15e+003 hr
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