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N-[4-(4-Benzyl-1-piperazinyl)phenyl]-3,4-dimethoxybenzamide
COc1ccc(cc1OC)C(=O)Nc2ccc(cc2)N3CCN(CC3)Cc4ccccc4
InChI=1S/C26H29N3O3/c1-31-24-13-8-21(18-25(24)32-2)26(30)27-22-9-11-23(12-10-22)29-16-14-28(15-17-29)19-20-6-4-3-5-7-20/h3-13,18H,14-17,19H2,1-2H3,(H,27,30)
OOXUBBXJTRHEFC-UHFFFAOYSA-N
CSID:1162654, http://www.chemspider.com/Chemical-Structure.1162654.html (accessed 02:53, Jul 8, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.62 (Adapted Stein & Brown method) Melting Pt (deg C): 261.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-013 (Modified Grain method) Subcooled liquid VP: 5.93E-011 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): 1.075 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26964 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.187E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -16.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7336 Biowin2 (Non-Linear Model) : 0.8057 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5875 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0137 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1016 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0990 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): 7.91E-009 Pa (5.93E-011 mm Hg) Log Koa (Koawin est ): 20.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 379 Octanol/air (Koa) model: 2.49E+007 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 = 217.5487 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.590 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 : 1.159E+005 Log Koc: 5.064 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 = 2.238 (BCF = 172.8) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 1.59E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.649E+014 hours (3.187E+013 days) Half-Life from Model Lake : 8.345E+015 hours (3.477E+014 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 7.34e-008 1.18 1000 Water 4.26 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.12 3.89e+004 0 Persistence Time: 7.96e+003 hr
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