Try beta.chemspider
8-{4-[(5-Methoxy-3,4-dihydro-2H-chromen-3-yl)(propyl)amino]butyl}-8-azaspiro[4.5]decane-7,9-dione
CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C3Cc4c(cccc4OC)OC3
InChI=1S/C26H38N2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26/h8-10,20H,3-7,11-19H2,1-2H3
DLLULNTXJPATBC-UHFFFAOYSA-N
CSID:108709, http://www.chemspider.com/Chemical-Structure.108709.html (accessed 19:24, May 21, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.33 (Adapted Stein & Brown method) Melting Pt (deg C): 264.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.49E-014 (Modified Grain method) Subcooled liquid VP: 3.96E-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): 0.1531 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30897 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.610E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -11.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4661 Biowin2 (Non-Linear Model) : 0.1045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5631 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8534 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1854 Biowin6 (MITI Non-Linear Model): 0.0249 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4289 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): 5.28E-009 Pa (3.96E-011 mm Hg) Log Koa (Koawin est ): 16.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 568 Octanol/air (Koa) model: 9.2E+003 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 = 403.2181 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.099 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 : 3.058E+005 Log Koc: 5.485 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 = 2.938 (BCF = 867.2) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 3.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.602E+010 hours (1.501E+009 days) Half-Life from Model Lake : 3.929E+011 hours (1.637E+010 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.00156 0.637 1000 Water 3.83 4.32e+003 1000 Soil 86.4 8.64e+003 1000 Sediment 9.82 3.89e+004 0 Persistence Time: 7.43e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight