Try beta.chemspider
6-Bromo-3-methyl-N-[2-(5-methyl-2-furyl)-2-(1-pyrrolidinyl)ethyl]-1-benzofuran-2-carboxamide
Cc1ccc(o1)C(CNC(=O)c2c(c3ccc(cc3o2)Br)C)N4CCCC4
InChI=1S/C21H23BrN2O3/c1-13-5-8-18(26-13)17(24-9-3-4-10-24)12-23-21(25)20-14(2)16-7-6-15(22)11-19(16)27-20/h5-8,11,17H,3-4,9-10,12H2,1-2H3,(H,23,25)
BYEJPLBYSVTWRD-UHFFFAOYSA-N
CSID:20325218, http://www.chemspider.com/Chemical-Structure.20325218.html (accessed 13:41, May 20, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.64 (Adapted Stein & Brown method) Melting Pt (deg C): 234.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.85E-012 (Modified Grain method) Subcooled liquid VP: 1.78E-009 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): 0.09365 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.3521 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.47E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.969E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -12.412 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5461 Biowin2 (Non-Linear Model) : 0.0403 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6513 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8523 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1199 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4483 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): 2.37E-007 Pa (1.78E-009 mm Hg) Log Koa (Koawin est ): 17.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.6 Octanol/air (Koa) model: 7.28E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.9587 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.739 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.114E+005 Log Koc: 5.852 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 = 3.194 (BCF = 1564) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 9.47E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.284E+011 hours (5.35E+009 days) Half-Life from Model Lake : 1.401E+012 hours (5.836E+010 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 1.04e-005 0.991 1000 Water 2.8 4.32e+003 1000 Soil 81.7 8.64e+003 1000 Sediment 15.5 3.89e+004 0 Persistence Time: 9.62e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight