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7-(4-Ethyl-1-piperazinyl)-9-oxo-6,8-diazaspiro[4.5]dec-6-ene-10-carbonitrile
CCN1CCN(CC1)C2=NC3(CCCC3)C(C(=O)N2)C#N
InChI=1S/C15H23N5O/c1-2-19-7-9-20(10-8-19)14-17-13(21)12(11-16)15(18-14)5-3-4-6-15/h12H,2-10H2,1H3,(H,17,18,21)
NSZQBBQFNIRWHT-UHFFFAOYSA-N
CSID:2414299, http://www.chemspider.com/Chemical-Structure.2414299.html (accessed 04:23, Jul 4, 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) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.48 (Adapted Stein & Brown method) Melting Pt (deg C): 237.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.46E-012 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 74.22 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.74E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.314E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (KowWin est) Log Kaw used: -17.500 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7377 Biowin2 (Non-Linear Model) : 0.9079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9562 (months ) Biowin4 (Primary Survey Model) : 3.1290 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2524 Biowin6 (MITI Non-Linear Model): 0.0503 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1151 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): 1.68E-007 Pa (1.26E-009 mm Hg) Log Koa (Koawin est ): 19.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.9 Octanol/air (Koa) model: 1.78E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.0470 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.665 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4309 Log Koc: 3.634 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 = 1.117 (BCF = 13.09) log Kow used: 2.36 (estimated) Volatilization from Water: Henry LC: 7.74E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.287E+016 hours (5.362E+014 days) Half-Life from Model Lake : 1.404E+017 hours (5.849E+015 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.66 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 5.24e-010 1.33 1000 Water 16.5 1.44e+003 1000 Soil 83.4 2.88e+003 1000 Sediment 0.11 1.3e+004 0 Persistence Time: 2.24e+003 hr
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