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5-Cyano-N-[4-(4-methyl-1-piperazinyl)-2-(1-piperidinyl)phenyl]-2-furamide
CN1CCN(CC1)C2=CC(=C(C=C2)NC(=O)C3=CC=C(O3)C#N)N4CCCCC4
InChI=1S/C22H27N5O2/c1-25-11-13-26(14-12-25)17-5-7-19(20(15-17)27-9-3-2-4-10-27)24-22(28)21-8-6-18(16-23)29-21/h5-8,15H,2-4,9-14H2,1H3,(H,24,28)
UUPPIQKPNBIUKY-UHFFFAOYSA-N
CSID:9677673, http://www.chemspider.com/Chemical-Structure.9677673.html (accessed 13:54, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.90 (Adapted Stein & Brown method) Melting Pt (deg C): 249.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.48E-013 (Modified Grain method) Subcooled liquid VP: 2.61E-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): 5.31 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.526 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.91E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.243E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -16.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4616 Biowin2 (Non-Linear Model) : 0.1287 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4286 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5563 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2957 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.5932 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): 3.48E-008 Pa (2.61E-010 mm Hg) Log Koa (Koawin est ): 19.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 86.2 Octanol/air (Koa) model: 6.3E+006 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 = 335.6081 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.947 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.721E+004 Log Koc: 4.571 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 = 1.587 (BCF = 38.61) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 8.91E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.303E+015 hours (5.431E+013 days) Half-Life from Model Lake : 1.422E+016 hours (5.925E+014 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 1.09e-008 0.765 1000 Water 7.05 4.32e+003 1000 Soil 92.8 8.64e+003 1000 Sediment 0.184 3.89e+004 0 Persistence Time: 6.4e+003 hr
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