Try beta.chemspider
8-[5-(5-Amino-2,4-dimethoxyphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
COc1cc(c(cc1C(=O)CCCCN2CCC3(CC2)C(=O)NC(=O)N3)N)OC
InChI=1S/C20H28N4O5/c1-28-16-12-17(29-2)14(21)11-13(16)15(25)5-3-4-8-24-9-6-20(7-10-24)18(26)22-19(27)23-20/h11-12H,3-10,21H2,1-2H3,(H2,22,23,26,27)
GELFVRXBACZDOP-UHFFFAOYSA-N
CSID:13969498, http://www.chemspider.com/Chemical-Structure.13969498.html (accessed 22:02, Apr 25, 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) = 0.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.67 (Adapted Stein & Brown method) Melting Pt (deg C): 289.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-015 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 517.3 log Kow used: 0.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 465 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.09E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.615E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.87 (KowWin est) Log Kaw used: -19.898 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2027 Biowin2 (Non-Linear Model) : 0.0105 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5648 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8464 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1360 Biowin6 (MITI Non-Linear Model): 0.0122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6128 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): 1.83E-010 Pa (1.37E-012 mm Hg) Log Koa (Koawin est ): 20.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E+004 Octanol/air (Koa) model: 1.44E+008 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 = 317.4271 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.261 Min 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 : 290.1 Log Koc: 2.463 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 = 0.500 (BCF = 3.162) log Kow used: 0.87 (estimated) Volatilization from Water: Henry LC: 3.09E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.811E+018 hours (1.588E+017 days) Half-Life from Model Lake : 4.157E+019 hours (1.732E+018 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 3.51e-009 0.809 1000 Water 48.7 4.32e+003 1000 Soil 51.2 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 1.65e+003 hr
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