Try beta.chemspider
3-{2-[4-(2-Furoyl)-1-piperazinyl]-2-oxoethyl}-1,3-diazaspiro[4.7]dodecane-2,4-dione
c1cc(oc1)C(=O)N2CCN(CC2)C(=O)CN3C(=O)C4(CCCCCCC4)NC3=O
InChI=1S/C21H28N4O5/c26-17(23-10-12-24(13-11-23)18(27)16-7-6-14-30-16)15-25-19(28)21(22-20(25)29)8-4-2-1-3-5-9-21/h6-7,14H,1-5,8-13,15H2,(H,22,29)
HJRXECPLRWDBBZ-UHFFFAOYSA-N
CSID:1850340, http://www.chemspider.com/Chemical-Structure.1850340.html (accessed 16:25, May 15, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.76 (Adapted Stein & Brown method) Melting Pt (deg C): 289.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-015 (Modified Grain method) Subcooled liquid VP: 1.45E-012 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): 300.1 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 225.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.068E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -18.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7856 Biowin2 (Non-Linear Model) : 0.6801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9583 (months ) Biowin4 (Primary Survey Model) : 3.5043 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0851 Biowin6 (MITI Non-Linear Model): 0.0192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2143 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): 1.93E-010 Pa (1.45E-012 mm Hg) Log Koa (Koawin est ): 19.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+004 Octanol/air (Koa) model: 5.04E+006 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 = 106.6582 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.203 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1398 Log Koc: 3.145 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 = 0.117 (BCF = 1.31) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 1.37E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.721E+016 hours (3.634E+015 days) Half-Life from Model Lake : 9.514E+017 hours (3.964E+016 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.86e-007 2.41 1000 Water 42.5 1.44e+003 1000 Soil 57.4 2.88e+003 1000 Sediment 0.0921 1.3e+004 0 Persistence Time: 1.3e+003 hr
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