Try beta.chemspider
N-{2-Methoxy-4-[(2-thienylcarbonyl)amino]phenyl}-1-benzofuran-2-carboxamide
COc1cc(ccc1NC(=O)c2cc3ccccc3o2)NC(=O)c4cccs4
InChI=1S/C21H16N2O4S/c1-26-17-12-14(22-21(25)19-7-4-10-28-19)8-9-15(17)23-20(24)18-11-13-5-2-3-6-16(13)27-18/h2-12H,1H3,(H,22,25)(H,23,24)
ZLFAPJWEWBZKED-UHFFFAOYSA-N
CSID:962797, http://www.chemspider.com/Chemical-Structure.962797.html (accessed 13:06, Jun 14, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.60 (Adapted Stein & Brown method) Melting Pt (deg C): 282.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.82E-015 (Modified Grain method) Subcooled liquid VP: 3.45E-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): 8.601 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.031815 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.894E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -13.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.292 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1129 Biowin2 (Non-Linear Model) : 0.9937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1654 (months ) Biowin4 (Primary Survey Model) : 3.7695 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0840 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2510 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): 4.6E-010 Pa (3.45E-012 mm Hg) Log Koa (Koawin est ): 16.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.52E+003 Octanol/air (Koa) model: 4.81E+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 = 115.1535 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.115 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.131E+004 Log Koc: 4.053 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 = 1.643 (BCF = 43.93) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 1.37E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.466E+011 hours (3.527E+010 days) Half-Life from Model Lake : 9.236E+012 hours (3.848E+011 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 0.00342 2.23 1000 Water 10.8 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 0.297 1.3e+004 0 Persistence Time: 2.6e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight