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- Double-bond stereo
N-{4-(4-Fluorophenyl)-6-isopropyl-5-[(1E)-3-oxo-1-propen-1-yl]-2-pyrimidinyl}-N-methylmethanesulfonamide
O=S(=O)(N(c1nc(c(c(n1)C(C)C)\C=C\C=O)c2ccc(F)cc2)C)C
InChI=1S/C18H20FN3O3S/c1-12(2)16-15(6-5-11-23)17(13-7-9-14(19)10-8-13)21-18(20-16)22(3)26(4,24)25/h5-12H,1-4H3/b6-5+
ZPOOWKOQKFRKJB-AATRIKPKSA-N
CSID:9749160, http://www.chemspider.com/Chemical-Structure.9749160.html (accessed 08:00, Jun 1, 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.23 (Adapted Stein & Brown method) Melting Pt (deg C): 215.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-010 (Modified Grain method) Subcooled liquid VP: 2.02E-008 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): 13.32 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1544.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.121E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -7.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0972 Biowin2 (Non-Linear Model) : 0.0059 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9056 (months ) Biowin4 (Primary Survey Model) : 3.4448 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0552 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0302 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): 2.69E-006 Pa (2.02E-008 mm Hg) Log Koa (Koawin est ): 9.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11 Octanol/air (Koa) model: 0.00215 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 0.147 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.5805 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 49.1645 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.755 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.611 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.168000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.336000 E-17 cm3/molecule-sec [Trans-] Half-Life = 6.821 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.411 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1305 Log Koc: 3.115 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 = 1.555 (BCF = 35.86) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 2.38E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.779E+005 hours (1.991E+004 days) Half-Life from Model Lake : 5.214E+006 hours (2.172E+005 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 0.101 5.33 1000 Water 14.6 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 0.311 1.3e+004 0 Persistence Time: 1.78e+003 hr
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