spiro[isobenzofuran-3,4'-piperidine]-1-one
C1CNCCC12C3=CC=CC=C3C(=O)O2
InChI=1S/C12H13NO2/c14-11-9-3-1-2-4-10(9)12(15-11)5-7-13-8-6-12/h1-4,13H,5-8H2
RNMPNVBLQHYANU-UHFFFAOYSA-N
CSID:8009976, http://www.chemspider.com/Chemical-Structure.8009976.html (accessed 13:52, Mar 28, 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) = 0.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.66 (Adapted Stein & Brown method) Melting Pt (deg C): 122.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.85E-006 (Modified Grain method) Subcooled liquid VP: 8.22E-005 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): 6.508e+004 log Kow used: 0.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11734 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.637E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.96 (KowWin est) Log Kaw used: -6.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7949 Biowin2 (Non-Linear Model) : 0.9731 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7026 (weeks-months) Biowin4 (Primary Survey Model) : 3.6733 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6639 Biowin6 (MITI Non-Linear Model): 0.6560 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0108 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): 0.011 Pa (8.22E-005 mm Hg) Log Koa (Koawin est ): 7.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000274 Octanol/air (Koa) model: 1.85E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00979 Mackay model : 0.0214 Octanol/air (Koa) model: 0.00148 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.1101 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.409 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0156 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 906.4 Log Koc: 2.957 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: 0.96 (estimated) Volatilization from Water: Henry LC: 2.96E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.82E+005 hours (1.175E+004 days) Half-Life from Model Lake : 3.076E+006 hours (1.282E+005 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.033 2.82 1000 Water 42.3 900 1000 Soil 57.6 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 948 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight