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5-(2-Chlorobenzyl)-N-{3-[4-(4-methoxyphenyl)-1-piperazinyl]propyl}-1,3,4-oxadiazole-2-carboxamide
COc1ccc(cc1)N2CCN(CC2)CCCNC(=O)c3nnc(o3)Cc4ccccc4Cl
InChI=1S/C24H28ClN5O3/c1-32-20-9-7-19(8-10-20)30-15-13-29(14-16-30)12-4-11-26-23(31)24-28-27-22(33-24)17-18-5-2-3-6-21(18)25/h2-3,5-10H,4,11-17H2,1H3,(H,26,31)
HTPPDUSDNVWDQT-UHFFFAOYSA-N
CSID:13121047, http://www.chemspider.com/Chemical-Structure.13121047.html (accessed 14:58, Jun 16, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.55 (Adapted Stein & Brown method) Melting Pt (deg C): 282.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.84E-015 (Modified Grain method) Subcooled liquid VP: 3.46E-012 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): 1.324 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81.693 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.00E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.261E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -18.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3276 Biowin2 (Non-Linear Model) : 0.0099 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2572 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6424 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2901 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4726 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): 4.61E-010 Pa (3.46E-012 mm Hg) Log Koa (Koawin est ): 22.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.5E+003 Octanol/air (Koa) model: 2.63E+009 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 = 265.2490 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.034 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 : 7.303E+004 Log Koc: 4.864 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 = 1.937 (BCF = 86.5) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 6E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.115E+017 hours (8.814E+015 days) Half-Life from Model Lake : 2.308E+018 hours (9.616E+016 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 5.74e-009 0.968 1000 Water 5.01 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.436 3.89e+004 0 Persistence Time: 7.45e+003 hr
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