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4-(Benzyloxy)-N-{4-[4-(2-furoyl)-1-piperazinyl]phenyl}benzamide
c1ccc(cc1)COc2ccc(cc2)C(=O)Nc3ccc(cc3)N4CCN(CC4)C(=O)c5ccco5
InChI=1S/C29H27N3O4/c33-28(23-8-14-26(15-9-23)36-21-22-5-2-1-3-6-22)30-24-10-12-25(13-11-24)31-16-18-32(19-17-31)29(34)27-7-4-20-35-27/h1-15,20H,16-19,21H2,(H,30,33)
FKLBKGHQLFJFFM-UHFFFAOYSA-N
CSID:899417, http://www.chemspider.com/Chemical-Structure.899417.html (accessed 18:03, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 685.07 (Adapted Stein & Brown method) Melting Pt (deg C): 299.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-016 (Modified Grain method) Subcooled liquid VP: 4.19E-013 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): 0.3186 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01418 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.299E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -15.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.355 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9933 Biowin2 (Non-Linear Model) : 0.9670 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7357 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3578 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2021 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9926 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): 5.59E-011 Pa (4.19E-013 mm Hg) Log Koa (Koawin est ): 19.355 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.37E+004 Octanol/air (Koa) model: 5.56E+006 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 = 189.5186 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.677 Hrs 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 : 4.929E+005 Log Koc: 5.693 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 = 2.428 (BCF = 268.1) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 1.24E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.036E+014 hours (4.317E+012 days) Half-Life from Model Lake : 1.13E+015 hours (4.71E+013 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 9.82e-005 1.35 1000 Water 4.01 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 2.01 3.89e+004 0 Persistence Time: 8.12e+003 hr
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