4-Acetyl-N-[2,5-diethoxy-4-(4-morpholinyl)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CCOc1cc(c(cc1N2CCOCC2)OCC)NC(=O)c3c(c(c([nH]3)C)C(=O)C)C
InChI=1S/C23H31N3O5/c1-6-30-19-13-18(26-8-10-29-11-9-26)20(31-7-2)12-17(19)25-23(28)22-14(3)21(16(5)27)15(4)24-22/h12-13,24H,6-11H2,1-5H3,(H,25,28)
RHNNPZCQVPSKCS-UHFFFAOYSA-N
CSID:1593307, http://www.chemspider.com/Chemical-Structure.1593307.html (accessed 05:31, Mar 29, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.20 (Adapted Stein & Brown method) Melting Pt (deg C): 265.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.68E-014 (Modified Grain method) Subcooled liquid VP: 3.33E-011 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): 2.629 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.061 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.07E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.651E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -18.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.281 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5806 Biowin2 (Non-Linear Model) : 0.2987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6439 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1307 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2641 Biowin6 (MITI Non-Linear Model): 0.0232 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7010 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): 4.44E-009 Pa (3.33E-011 mm Hg) Log Koa (Koawin est ): 22.281 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 676 Octanol/air (Koa) model: 4.69E+009 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 = 287.5398 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.783 Min 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 : 319.6 Log Koc: 2.505 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 = 1.059 (BCF = 11.45) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 3.07E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.952E+017 hours (1.647E+016 days) Half-Life from Model Lake : 4.312E+018 hours (1.797E+017 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 2.78e-010 0.893 1000 Water 5.12 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.399 3.89e+004 0 Persistence Time: 7.39e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight