N-{4-[4-(2-Furoyl)-1-piperazinyl]phenyl}-2-methylbenzamide
Cc1ccccc1C(=O)Nc2ccc(cc2)N3CCN(CC3)C(=O)c4ccco4
InChI=1S/C23H23N3O3/c1-17-5-2-3-6-20(17)22(27)24-18-8-10-19(11-9-18)25-12-14-26(15-13-25)23(28)21-7-4-16-29-21/h2-11,16H,12-15H2,1H3,(H,24,27)
ATYLKQGRZNFNRB-UHFFFAOYSA-N
CSID:2413037, http://www.chemspider.com/Chemical-Structure.2413037.html (accessed 13:34, Jun 2, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.86 (Adapted Stein & Brown method) Melting Pt (deg C): 254.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-013 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 13.86 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9794 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.693E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -12.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.749 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8318 Biowin2 (Non-Linear Model) : 0.7712 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9005 (months ) Biowin4 (Primary Survey Model) : 3.3402 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0673 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2761 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): 1.92E-008 Pa (1.44E-010 mm Hg) Log Koa (Koawin est ): 15.749 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 156 Octanol/air (Koa) model: 1.38E+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 = 164.1495 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.782 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 : 2.847E+004 Log Koc: 4.454 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 = 1.472 (BCF = 29.68) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 2.88E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.012E+011 hours (1.672E+010 days) Half-Life from Model Lake : 4.377E+012 hours (1.824E+011 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.000161 1.56 1000 Water 11.8 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.195 1.3e+004 0 Persistence Time: 2.59e+003 hr
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