Try beta.chemspider
1-(3-Chlorophenyl)-4-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
Cc1ccc(cc1)c2nc(on2)CN3CCN(CC3)c4cccc(c4)Cl
InChI=1S/C20H21ClN4O/c1-15-5-7-16(8-6-15)20-22-19(26-23-20)14-24-9-11-25(12-10-24)18-4-2-3-17(21)13-18/h2-8,13H,9-12,14H2,1H3
JOSXNXCNYPLFFJ-UHFFFAOYSA-N
CSID:1103372, http://www.chemspider.com/Chemical-Structure.1103372.html (accessed 02:58, Apr 30, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.58 (Adapted Stein & Brown method) Melting Pt (deg C): 204.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.88E-010 (Modified Grain method) Subcooled liquid VP: 7.12E-008 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): 27.99 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75.682 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.49E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.540E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -10.649 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.439 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0337 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5930 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5057 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4183 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3385 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): 9.49E-006 Pa (7.12E-008 mm Hg) Log Koa (Koawin est ): 14.439 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.316 Octanol/air (Koa) model: 67.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.8063 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.561 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.935E+004 Log Koc: 4.997 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 = 2.220 (BCF = 166) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 5.49E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.048E+009 hours (8.534E+007 days) Half-Life from Model Lake : 2.234E+010 hours (9.31E+008 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 1.68e-005 1.12 1000 Water 4.3 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 1.05 3.89e+004 0 Persistence Time: 7.92e+003 hr
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