1-[(1-Benzyl-1H-tetrazol-5-yl)(4-methylphenyl)methyl]-4-phenylpiperazine
Cc1ccc(cc1)C(c2nnnn2Cc3ccccc3)N4CCN(CC4)c5ccccc5
InChI=1S/C26H28N6/c1-21-12-14-23(15-13-21)25(26-27-28-29-32(26)20-22-8-4-2-5-9-22)31-18-16-30(17-19-31)24-10-6-3-7-11-24/h2-15,25H,16-20H2,1H3
LXRXQUYAQSXDFW-UHFFFAOYSA-N
CSID:2460787, http://www.chemspider.com/Chemical-Structure.2460787.html (accessed 01:48, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.85 (Adapted Stein & Brown method) Melting Pt (deg C): 238.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-012 (Modified Grain method) Subcooled liquid VP: 1.03E-009 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): 4.442 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.892 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.49E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.363E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -11.846 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.176 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4458 Biowin2 (Non-Linear Model) : 0.0359 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7205 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6005 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5506 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0394 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): 1.37E-007 Pa (1.03E-009 mm Hg) Log Koa (Koawin est ): 16.176 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.8 Octanol/air (Koa) model: 3.68E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 285.6107 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.964 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.109E+007 Log Koc: 7.614 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 = 2.630 (BCF = 426.9) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 3.49E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.457E+010 hours (1.44E+009 days) Half-Life from Model Lake : 3.771E+011 hours (1.571E+010 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 7.7e-005 0.899 1000 Water 3.76 4.32e+003 1000 Soil 92.5 8.64e+003 1000 Sediment 3.77 3.89e+004 0 Persistence Time: 8.34e+003 hr
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