3,3-Dimethyl-3H-spiro[2-benzofuran-1,4'-piperidine]
CC1(c2ccccc2C3(O1)CCNCC3)C
InChI=1S/C14H19NO/c1-13(2)11-5-3-4-6-12(11)14(16-13)7-9-15-10-8-14/h3-6,15H,7-10H2,1-2H3
YJJHIMYQURVDAR-UHFFFAOYSA-N
CSID:16188858, http://www.chemspider.com/Chemical-Structure.16188858.html (accessed 08:37, Apr 18, 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) = 2.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.75 (Adapted Stein & Brown method) Melting Pt (deg C): 108.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000128 (Modified Grain method) Subcooled liquid VP: 0.000842 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): 1376 log Kow used: 2.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2835.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.660E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.83 (KowWin est) Log Kaw used: -6.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.197 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0827 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3105 (weeks-months) Biowin4 (Primary Survey Model) : 3.2609 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3482 Biowin6 (MITI Non-Linear Model): 0.1328 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9333 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): 0.112 Pa (0.000842 mm Hg) Log Koa (Koawin est ): 9.197 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.67E-005 Octanol/air (Koa) model: 0.000386 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000964 Mackay model : 0.00213 Octanol/air (Koa) model: 0.03 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.5153 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.303 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00155 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1492 Log Koc: 3.174 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 = 1.482 (BCF = 30.37) log Kow used: 2.83 (estimated) Volatilization from Water: Henry LC: 1.05E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.22E+004 hours (3425 days) Half-Life from Model Lake : 8.969E+005 hours (3.737E+004 days) Removal In Wastewater Treatment: Total removal: 4.48 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.37 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 0.0487 2.61 1000 Water 16.4 900 1000 Soil 83.3 1.8e+003 1000 Sediment 0.258 8.1e+003 0 Persistence Time: 1.34e+003 hr
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