Try beta.chemspider
N-[2-({2-[Dimethyl(phenyl)silyl]ethyl}sulfanyl)ethyl]-5-fluoro-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinecarboxamide
C[Si](C)(CCSCCNC(=O)n1cc(c(=O)[nH]c1=O)F)c2ccccc2
InChI=1S/C17H22FN3O3SSi/c1-26(2,13-6-4-3-5-7-13)11-10-25-9-8-19-16(23)21-12-14(18)15(22)20-17(21)24/h3-7,12H,8-11H2,1-2H3,(H,19,23)(H,20,22,24)
AJSCIXMGTRAODP-UHFFFAOYSA-N
CSID:115459, http://www.chemspider.com/Chemical-Structure.115459.html (accessed 13:58, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.86 (Adapted Stein & Brown method) Melting Pt (deg C): 287.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-015 (Modified Grain method) Subcooled liquid VP: 1.84E-012 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): 0.4467 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.054332 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.71E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.610E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -15.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.021 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6873 Biowin2 (Non-Linear Model) : 0.3082 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3471 (weeks-months) Biowin4 (Primary Survey Model) : 3.2820 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2014 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4484 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): 2.45E-010 Pa (1.84E-012 mm Hg) Log Koa (Koawin est ): 20.021 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E+004 Octanol/air (Koa) model: 2.58E+007 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 = 34.6768 E-12 cm3/molecule-sec Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.701 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.070000 E-17 cm3/molecule-sec Half-Life = 16.371 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 : 1.556E+004 Log Koc: 4.192 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 = 2.784 (BCF = 607.7) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 7.71E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.51E+014 hours (6.293E+012 days) Half-Life from Model Lake : 1.648E+015 hours (6.865E+013 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 5.34e-005 7.26 1000 Water 9.95 900 1000 Soil 82.2 1.8e+003 1000 Sediment 7.81 8.1e+003 0 Persistence Time: 2e+003 hr
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