Try beta.chemspider
N-[4-Methoxy-3-(4-methyl-1-piperazinyl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-4-biphenylcarboxamide
Cc1cc(ccc1c2ccc(cc2)C(=O)Nc3ccc(c(c3)N4CCN(CC4)C)OC)c5nc(on5)C
InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)
YDBCEBYHYKAFRX-UHFFFAOYSA-N
CSID:96935, http://www.chemspider.com/Chemical-Structure.96935.html (accessed 18:22, Apr 25, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 706.20 (Adapted Stein & Brown method) Melting Pt (deg C): 308.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.48E-017 (Modified Grain method) Subcooled liquid VP: 1.14E-013 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): 0.04897 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13208 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.000E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -18.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5515 Biowin2 (Non-Linear Model) : 0.0825 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3279 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6993 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3712 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.0405 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): 1.52E-011 Pa (1.14E-013 mm Hg) Log Koa (Koawin est ): 23.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E+005 Octanol/air (Koa) model: 4.58E+010 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 = 311.1025 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.754 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 : 8.674E+005 Log Koc: 5.938 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 = 3.069 (BCF = 1173) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 1.04E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.256E+017 hours (5.233E+015 days) Half-Life from Model Lake : 1.37E+018 hours (5.708E+016 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 2.88e-007 0.825 1000 Water 3.06 4.32e+003 1000 Soil 85 8.64e+003 1000 Sediment 11.9 3.89e+004 0 Persistence Time: 9.24e+003 hr
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