Try beta.chemspider
N-(3,5-Dimethoxyphenyl)-2-[4-(4-fluorophenyl)-2,3-dioxo-3,4-dihydro-1(2H)-pyrazinyl]acetamide
COc1cc(cc(c1)OC)NC(=O)Cn2ccn(c(=O)c2=O)c3ccc(cc3)F
InChI=1S/C20H18FN3O5/c1-28-16-9-14(10-17(11-16)29-2)22-18(25)12-23-7-8-24(20(27)19(23)26)15-5-3-13(21)4-6-15/h3-11H,12H2,1-2H3,(H,22,25)
KIQWHHUZFIPYMZ-UHFFFAOYSA-N
CSID:20338348, http://www.chemspider.com/Chemical-Structure.20338348.html (accessed 20:50, May 21, 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) = 0.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.27 (Adapted Stein & Brown method) Melting Pt (deg C): 275.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-014 (Modified Grain method) Subcooled liquid VP: 9.31E-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): 912.7 log Kow used: 0.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1281.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.21E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.327E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.62 (KowWin est) Log Kaw used: -15.531 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6417 Biowin2 (Non-Linear Model) : 0.3489 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6308 (recalcitrant) Biowin4 (Primary Survey Model) : 4.0555 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4318 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4597 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): 1.24E-009 Pa (9.31E-012 mm Hg) Log Koa (Koawin est ): 16.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.42E+003 Octanol/air (Koa) model: 3.48E+003 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 = 239.8353 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.535 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 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 : 234.5 Log Koc: 2.370 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 = 0.500 (BCF = 3.162) log Kow used: 0.62 (estimated) Volatilization from Water: Henry LC: 7.21E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.623E+014 hours (6.762E+012 days) Half-Life from Model Lake : 1.77E+015 hours (7.376E+013 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.15e-005 1.06 1000 Water 50.9 4.32e+003 1000 Soil 49 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 1.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight