- 1 of 1 defined stereocentres
2-Hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
O=C3N(c1cccc(c1)C(F)(F)F)/C(=C(/C(=O)OCCO)[C@@H](c2ccc(C#N)cc2)N3)C
InChI=1S/C22H18F3N3O4/c1-13-18(20(30)32-10-9-29)19(15-7-5-14(12-26)6-8-15)27-21(31)28(13)17-4-2-3-16(11-17)22(23,24)25/h2-8,11,19,29H,9-10H2,1H3,(H,27,31)/t19-/m1/s1
XERLAFZWYABQAT-LJQANCHMSA-N
CSID:9714342, http://www.chemspider.com/Chemical-Structure.9714342.html (accessed 11:14, Dec 6, 2023)
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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.06 (Adapted Stein & Brown method) Melting Pt (deg C): 254.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.47E-016 (Modified Grain method) Subcooled liquid VP: 3.02E-013 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): 6.625 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.994 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.38E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.377E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -15.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.064 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6550 Biowin2 (Non-Linear Model) : 0.7018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9197 (months ) Biowin4 (Primary Survey Model) : 3.2239 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1710 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3828 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): 4.03E-011 Pa (3.02E-013 mm Hg) Log Koa (Koawin est ): 18.064 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.45E+004 Octanol/air (Koa) model: 2.84E+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 = 39.8848 E-12 cm3/molecule-sec Half-Life = 0.268 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.218 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 1549 Log Koc: 3.190 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.558 (BCF = 3.613) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 6.38E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.937E+014 hours (8.07E+012 days) Half-Life from Model Lake : 2.113E+015 hours (8.803E+013 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 0.000188 2.36 1000 Water 14.9 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 0.123 1.3e+004 0 Persistence Time: 2.35e+003 hr
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