N-Benzyl-2-[4-(4-cyano-1-propyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-1-piperazinyl]acetamide
O=C(NCc1ccccc1)CN4CCN(c2nc(c3c(c2C#N)CCC3)CCC)CC4
InChI=1S/C25H31N5O/c1-2-7-23-21-11-6-10-20(21)22(16-26)25(28-23)30-14-12-29(13-15-30)18-24(31)27-17-19-8-4-3-5-9-19/h3-5,8-9H,2,6-7,10-15,17-18H2,1H3,(H,27,31)
SBMBDRGWADHSFE-UHFFFAOYSA-N
CSID:6374512, http://www.chemspider.com/Chemical-Structure.6374512.html (accessed 13:22, Mar 29, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.94 (Adapted Stein & Brown method) Melting Pt (deg C): 264.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.07E-014 (Modified Grain method) Subcooled liquid VP: 3.82E-011 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): 0.2555 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 790.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.950E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -17.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7929 Biowin2 (Non-Linear Model) : 0.8654 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2135 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5901 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5188 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4998 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): 5.09E-009 Pa (3.82E-011 mm Hg) Log Koa (Koawin est ): 21.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 589 Octanol/air (Koa) model: 5.61E+008 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 = 171.2035 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.750 Hrs 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 : 4.411E+005 Log Koc: 5.645 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 = 2.640 (BCF = 436.7) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 2.34E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.113E+015 hours (2.13E+014 days) Half-Life from Model Lake : 5.578E+016 hours (2.324E+015 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 1.61e-008 1.5 1000 Water 3.73 4.32e+003 1000 Soil 92.4 8.64e+003 1000 Sediment 3.84 3.89e+004 0 Persistence Time: 8.41e+003 hr
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