Try beta.chemspider
2-[4-(2-Fluorophenyl)-1-piperazinyl]-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
c1ccc(c(c1)N2CCN(CC2)C3=NC(=O)C(C4(N3)CCCCC4)C#N)F
InChI=1S/C20H24FN5O/c21-16-6-2-3-7-17(16)25-10-12-26(13-11-25)19-23-18(27)15(14-22)20(24-19)8-4-1-5-9-20/h2-3,6-7,15H,1,4-5,8-13H2,(H,23,24,27)
MBQGPAUXYKHWDF-UHFFFAOYSA-N
CSID:12265902, http://www.chemspider.com/Chemical-Structure.12265902.html (accessed 04:34, 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) = 1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.36 (Adapted Stein & Brown method) Melting Pt (deg C): 260.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-013 (Modified Grain method) Subcooled liquid VP: 6.4E-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): 200 log Kow used: 1.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3568e+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 : 2.12E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.132E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.30 (KowWin est) Log Kaw used: -17.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3205 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4265 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8215 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0923 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9954 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): 8.53E-009 Pa (6.4E-011 mm Hg) Log Koa (Koawin est ): 18.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 352 Octanol/air (Koa) model: 5.65E+005 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 = 165.6089 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.775 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 : 1.716E+005 Log Koc: 5.235 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 = 0.299 (BCF = 1.991) log Kow used: 1.30 (estimated) Volatilization from Water: Henry LC: 2.12E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.308E+015 hours (2.212E+014 days) Half-Life from Model Lake : 5.791E+016 hours (2.413E+015 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 3.84e-008 1.55 1000 Water 42 4.32e+003 1000 Soil 57.9 8.64e+003 1000 Sediment 0.0998 3.89e+004 0 Persistence Time: 1.87e+003 hr
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