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Isopropyl [4-({6-[2-fluoro-4-(methylsulfonyl)phenoxy]-5-methyl-4-pyrimidinyl}oxy)cyclohexyl]carbamate
O=S(=O)(c3ccc(Oc2ncnc(OC1CCC(NC(=O)OC(C)C)CC1)c2C)c(F)c3)C
InChI=1S/C22H28FN3O6S/c1-13(2)30-22(27)26-15-5-7-16(8-6-15)31-20-14(3)21(25-12-24-20)32-19-10-9-17(11-18(19)23)33(4,28)29/h9-13,15-16H,5-8H2,1-4H3,(H,26,27)
YNHHPLRNNJHSKN-UHFFFAOYSA-N
CSID:9400463, http://www.chemspider.com/Chemical-Structure.9400463.html (accessed 13:49, Apr 30, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.07 (Adapted Stein & Brown method) Melting Pt (deg C): 243.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-012 (Modified Grain method) Subcooled liquid VP: 5.29E-010 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): 1.613 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 167.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.54E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.799E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -13.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1063 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4903 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4458 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2274 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3671 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): 7.05E-008 Pa (5.29E-010 mm Hg) Log Koa (Koawin est ): 17.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 42.5 Octanol/air (Koa) model: 2.94E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.0399 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.138 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 : 6096 Log Koc: 3.785 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.900E-006 L/mol-sec Kb Half-Life at pH 8: 1.156E+004 years Kb Half-Life at pH 7: 1.156E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.793 (BCF = 62.15) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 3.54E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.629E+012 hours (1.512E+011 days) Half-Life from Model Lake : 3.959E+013 hours (1.65E+012 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 1.87e-006 4.27 1000 Water 5.61 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 0.297 3.89e+004 0 Persistence Time: 7.11e+003 hr
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