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1-Isopropyl-3-{4-[N-(3-methoxypropyl)glycyl]-1-piperazinyl}-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
N#Cc1c(nc(c2c1CCC2)C(C)C)N3CCN(C(=O)CNCCCOC)CC3
InChI=1S/C22H33N5O2/c1-16(2)21-18-7-4-6-17(18)19(14-23)22(25-21)27-11-9-26(10-12-27)20(28)15-24-8-5-13-29-3/h16,24H,4-13,15H2,1-3H3
SCLKUCQPMCJDGV-UHFFFAOYSA-N
CSID:6376300, http://www.chemspider.com/Chemical-Structure.6376300.html (accessed 05:02, Jul 27, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.21 (Adapted Stein & Brown method) Melting Pt (deg C): 228.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-011 (Modified Grain method) Subcooled liquid VP: 3.93E-009 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): 7.17 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5912e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.98E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.899E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -17.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.382 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6851 Biowin2 (Non-Linear Model) : 0.5551 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5019 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9327 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1854 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3053 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): 5.24E-007 Pa (3.93E-009 mm Hg) Log Koa (Koawin est ): 20.382 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.73 Octanol/air (Koa) model: 5.92E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.7627 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.722 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6031 Log Koc: 3.780 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 = 1.435 (BCF = 27.25) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 5.98E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.957E+016 hours (8.154E+014 days) Half-Life from Model Lake : 2.135E+017 hours (8.895E+015 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 4.86e-011 1.44 1000 Water 8.74 4.32e+003 1000 Soil 91.1 8.64e+003 1000 Sediment 0.141 3.89e+004 0 Persistence Time: 5.73e+003 hr
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