1-(2,5-Dimethylphenyl)-4-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]piperazine
Cc1ccc(c(c1)N2CCN(CC2)Cc3cc4c(cc3OC)c(c(o4)C)c5ccccc5)C
InChI=1S/C29H32N2O2/c1-20-10-11-21(2)26(16-20)31-14-12-30(13-15-31)19-24-17-28-25(18-27(24)32-4)29(22(3)33-28)23-8-6-5-7-9-23/h5-11,16-18H,12-15,19H2,1-4H3
ALXMQQRDKNICHE-UHFFFAOYSA-N
CSID:1690731, http://www.chemspider.com/Chemical-Structure.1690731.html (accessed 04:52, Apr 20, 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) = 7.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.75 (Adapted Stein & Brown method) Melting Pt (deg C): 246.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-012 (Modified Grain method) Subcooled liquid VP: 4E-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): 0.006906 log Kow used: 7.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.006217 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.343E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.50 (KowWin est) Log Kaw used: -10.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.813 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5513 Biowin2 (Non-Linear Model) : 0.1284 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4553 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5125 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3429 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5540 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): 5.33E-008 Pa (4E-010 mm Hg) Log Koa (Koawin est ): 17.813 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 56.2 Octanol/air (Koa) model: 1.6E+005 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 = 518.6599 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.848 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 : 1.274E+007 Log Koc: 7.105 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 = 4.131 (BCF = 1.352e+004) log Kow used: 7.50 (estimated) Volatilization from Water: Henry LC: 1.19E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.033E+009 hours (4.303E+007 days) Half-Life from Model Lake : 1.127E+010 hours (4.694E+008 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.00141 0.495 1000 Water 0.718 4.32e+003 1000 Soil 44.4 8.64e+003 1000 Sediment 54.8 3.89e+004 0 Persistence Time: 1.18e+004 hr
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