N-(2-Furylmethyl)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide
Cc1ccccc1C(=O)c2cc([nH]c2)C(=O)NCc3ccco3
InChI=1S/C18H16N2O3/c1-12-5-2-3-7-15(12)17(21)13-9-16(19-10-13)18(22)20-11-14-6-4-8-23-14/h2-10,19H,11H2,1H3,(H,20,22)
UTEGJWUIPAWNBB-UHFFFAOYSA-N
CSID:1229759, http://www.chemspider.com/Chemical-Structure.1229759.html (accessed 02:53, Mar 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.85 (Adapted Stein & Brown method) Melting Pt (deg C): 218.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-010 (Modified Grain method) Subcooled liquid VP: 1.37E-008 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): 11 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 286.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.389E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -13.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8724 Biowin2 (Non-Linear Model) : 0.8093 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3662 (weeks-months) Biowin4 (Primary Survey Model) : 3.5176 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0989 Biowin6 (MITI Non-Linear Model): 0.0325 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3617 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): 1.83E-006 Pa (1.37E-008 mm Hg) Log Koa (Koawin est ): 17.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64 Octanol/air (Koa) model: 7.41E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.0081 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.817 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9528 Log Koc: 3.979 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 = 1.164 (BCF = 14.58) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 2.62E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.924E+012 hours (1.635E+011 days) Half-Life from Model Lake : 4.281E+013 hours (1.784E+012 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 1.83e-007 1.63 1000 Water 11.6 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.86 8.1e+003 0 Persistence Time: 1.84e+003 hr
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