Try beta.chemspider
2-[(4-Cyano-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-trien-5-yl)sulfanyl]-N-(4-fluorobenzyl)acetamide
c1cc(ccc1CNC(=O)CSc2c(cc3c(n2)C4CCN3CC4)C#N)F
InChI=1S/C20H19FN4OS/c21-16-3-1-13(2-4-16)11-23-18(26)12-27-20-15(10-22)9-17-19(24-20)14-5-7-25(17)8-6-14/h1-4,9,14H,5-8,11-12H2,(H,23,26)
YRICNXUHWSJBOY-UHFFFAOYSA-N
CSID:4460354, http://www.chemspider.com/Chemical-Structure.4460354.html (accessed 06:49, May 2, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.35 (Adapted Stein & Brown method) Melting Pt (deg C): 245.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-012 (Modified Grain method) Subcooled liquid VP: 4.1E-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): 17.29 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 630.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.773E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -16.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.473 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0674 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5557 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1616 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1707 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6838 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): 5.47E-008 Pa (4.1E-010 mm Hg) Log Koa (Koawin est ): 18.473 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 54.9 Octanol/air (Koa) model: 7.29E+005 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 = 98.0765 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.309 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.146250 E-17 cm3/molecule-sec Half-Life = 1.000 Days (at 7E11 mol/cm3) Half-Life = 23.995 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 : 2.292E+005 Log Koc: 5.360 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 = 1.186 (BCF = 15.34) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 2.32E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.935E+014 hours (2.056E+013 days) Half-Life from Model Lake : 5.384E+015 hours (2.243E+014 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 2.51e-008 2.36 1000 Water 13.1 4.32e+003 1000 Soil 86.8 8.64e+003 1000 Sediment 0.107 3.89e+004 0 Persistence Time: 4.51e+003 hr
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