N-[3-Benzyl-5-(4-hydroxyphenyl)-2-pyrazinyl]-2-(4-hydroxyphenyl)acetamide
c1ccc(cc1)Cc2c(ncc(n2)c3ccc(cc3)O)NC(=O)Cc4ccc(cc4)O
InChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)
CJIIERPDFZUYPI-UHFFFAOYSA-N
CSID:20120243, http://www.chemspider.com/Chemical-Structure.20120243.html (accessed 21:20, Mar 28, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.63 (Adapted Stein & Brown method) Melting Pt (deg C): 289.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.4E-018 (Modified Grain method) Subcooled liquid VP: 6.4E-015 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): 3.505 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.065999 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.143E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -21.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2309 Biowin2 (Non-Linear Model) : 0.9903 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2207 (months ) Biowin4 (Primary Survey Model) : 3.4067 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2532 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9318 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): 8.53E-013 Pa (6.4E-015 mm Hg) Log Koa (Koawin est ): 25.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.52E+006 Octanol/air (Koa) model: 3.29E+012 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 = 71.6911 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.790 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.202E+006 Log Koc: 6.080 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 = 2.411 (BCF = 257.5) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 2E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.938E+019 hours (2.474E+018 days) Half-Life from Model Lake : 6.478E+020 hours (2.699E+019 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 2.74e-008 3.58 1000 Water 8.44 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.79 1.3e+004 0 Persistence Time: 2.94e+003 hr
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