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6-(4-Isobutyryl-1-piperazinyl)-8-isopropyl-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CC(C)c1c2c(c(c(n1)N3CCN(CC3)C(=O)C(C)C)C#N)CC(OC2)(C)C
InChI=1S/C22H32N4O2/c1-14(2)19-18-13-28-22(5,6)11-16(18)17(12-23)20(24-19)25-7-9-26(10-8-25)21(27)15(3)4/h14-15H,7-11,13H2,1-6H3
HYYVJUQPNSSMTR-UHFFFAOYSA-N
CSID:3071821, http://www.chemspider.com/Chemical-Structure.3071821.html (accessed 13:59, May 19, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.78 (Adapted Stein & Brown method) Melting Pt (deg C): 212.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-010 (Modified Grain method) Subcooled liquid VP: 2.95E-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): 1.478 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2874.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.037E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -15.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2999 Biowin2 (Non-Linear Model) : 0.0485 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3734 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8262 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3732 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0909 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): 3.93E-006 Pa (2.95E-008 mm Hg) Log Koa (Koawin est ): 18.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.763 Octanol/air (Koa) model: 1.63E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.7651 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.340 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3464 Log Koc: 3.540 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 = 2.137 (BCF = 137.2) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 1.76E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.523E+013 hours (2.718E+012 days) Half-Life from Model Lake : 7.116E+014 hours (2.965E+013 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 1.32e-009 2.68 1000 Water 4.46 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.801 3.89e+004 0 Persistence Time: 7.81e+003 hr
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