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N-[2-(4-Chlorophenyl)-2-(4-morpholinyl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
Cc1ccc2c(c(oc2c1)C(=O)NCC(c3ccc(cc3)Cl)N4CCOCC4)C
InChI=1S/C23H25ClN2O3/c1-15-3-8-19-16(2)22(29-21(19)13-15)23(27)25-14-20(26-9-11-28-12-10-26)17-4-6-18(24)7-5-17/h3-8,13,20H,9-12,14H2,1-2H3,(H,25,27)
WSXWQVYSQDZXNK-UHFFFAOYSA-N
CSID:12260504, http://www.chemspider.com/Chemical-Structure.12260504.html (accessed 18:00, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.59 (Adapted Stein & Brown method) Melting Pt (deg C): 245.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-012 (Modified Grain method) Subcooled liquid VP: 4.29E-010 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): 0.6779 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.518 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.395E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -14.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1354 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6127 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8573 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2078 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2987 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): 5.72E-008 Pa (4.29E-010 mm Hg) Log Koa (Koawin est ): 18.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.4 Octanol/air (Koa) model: 5.96E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 249.1361 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.515 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 : 1.317E+005 Log Koc: 5.120 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 = 2.523 (BCF = 333.5) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 1.56E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.626E+012 hours (3.178E+011 days) Half-Life from Model Lake : 8.32E+013 hours (3.467E+012 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 8.76e-007 1.03 1000 Water 3.87 4.32e+003 1000 Soil 93.4 8.64e+003 1000 Sediment 2.72 3.89e+004 0 Persistence Time: 8.27e+003 hr
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