Try beta.chemspider
8-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
c1ccc(cc1)N2CNC(=O)C23CCN(CC3)CC4COc5ccccc5O4
InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)
JVGBTTIJPBFLTE-UHFFFAOYSA-N
CSID:5078, http://www.chemspider.com/Chemical-Structure.5078.html (accessed 06:48, Apr 26, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.95 (Adapted Stein & Brown method) Melting Pt (deg C): 238.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.02E-012 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 28.78 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1219.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.59E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.709E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -12.727 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.247 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5745 Biowin2 (Non-Linear Model) : 0.6079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4904 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9354 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2525 Biowin6 (MITI Non-Linear Model): 0.0330 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1550 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): 1.36E-007 Pa (1.02E-009 mm Hg) Log Koa (Koawin est ): 15.247 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.1 Octanol/air (Koa) model: 434 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 325.3729 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.669 Min 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 : 2.05E+004 Log Koc: 4.312 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 = 1.242 (BCF = 17.45) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 4.59E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.485E+011 hours (1.035E+010 days) Half-Life from Model Lake : 2.711E+012 hours (1.129E+011 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 1.8e-005 0.789 1000 Water 11.9 4.32e+003 1000 Soil 87.9 8.64e+003 1000 Sediment 0.112 3.89e+004 0 Persistence Time: 4.78e+003 hr
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