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1-Isobutyl-3-[4-(3-methylbutanoyl)-1-piperazinyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CC(C)Cc1c2c(c(c(n1)N3CCN(CC3)C(=O)CC(C)C)C#N)CCC2
InChI=1S/C22H32N4O/c1-15(2)12-20-18-7-5-6-17(18)19(14-23)22(24-20)26-10-8-25(9-11-26)21(27)13-16(3)4/h15-16H,5-13H2,1-4H3
ZAZVKOGBNSTKAU-UHFFFAOYSA-N
CSID:3413658, http://www.chemspider.com/Chemical-Structure.3413658.html (accessed 18:01, May 23, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.47 (Adapted Stein & Brown method) Melting Pt (deg C): 209.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.74E-010 (Modified Grain method) Subcooled liquid VP: 4.25E-008 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): 0.1258 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 95.624 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.827E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -13.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8934 Biowin2 (Non-Linear Model) : 0.9517 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5547 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9439 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4230 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7550 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): 5.67E-006 Pa (4.25E-008 mm Hg) Log Koa (Koawin est ): 18.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.529 Octanol/air (Koa) model: 3.37E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.7335 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.313 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.74E+004 Log Koc: 4.676 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 = 3.191 (BCF = 1551) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.62E+011 hours (2.342E+010 days) Half-Life from Model Lake : 6.131E+012 hours (2.554E+011 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 8.44e-008 2.63 1000 Water 2.82 4.32e+003 1000 Soil 81.9 8.64e+003 1000 Sediment 15.3 3.89e+004 0 Persistence Time: 9.6e+003 hr
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