Try beta.chemspider
N-[4-(4-Benzyl-1-piperazinyl)phenyl]-3,4,5-trimethoxybenzamide
COc1cc(cc(c1OC)OC)C(=O)Nc2ccc(cc2)N3CCN(CC3)Cc4ccccc4
InChI=1S/C27H31N3O4/c1-32-24-17-21(18-25(33-2)26(24)34-3)27(31)28-22-9-11-23(12-10-22)30-15-13-29(14-16-30)19-20-7-5-4-6-8-20/h4-12,17-18H,13-16,19H2,1-3H3,(H,28,31)
XBOAHZJPXZZSNF-UHFFFAOYSA-N
CSID:2133362, http://www.chemspider.com/Chemical-Structure.2133362.html (accessed 16:48, May 23, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.27 (Adapted Stein & Brown method) Melting Pt (deg C): 272.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-014 (Modified Grain method) Subcooled liquid VP: 1.42E-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): 0.9044 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13571 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.42E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.827E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -17.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.094 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8513 Biowin2 (Non-Linear Model) : 0.9625 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4630 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0475 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0035 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9051 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): 1.89E-009 Pa (1.42E-011 mm Hg) Log Koa (Koawin est ): 21.094 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E+003 Octanol/air (Koa) model: 3.05E+008 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 = 287.8906 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.750 Min 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 : 3.702E+005 Log Koc: 5.568 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 = 2.134 (BCF = 136.3) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 9.42E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.335E+016 hours (5.564E+014 days) Half-Life from Model Lake : 1.457E+017 hours (6.07E+015 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 1.96e-008 0.892 1000 Water 4.46 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.801 3.89e+004 0 Persistence Time: 7.81e+003 hr
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