3-Phenyl-3H-spiro[2-benzofuran-1,4'-piperidine]
c1ccc(cc1)C2c3ccccc3C4(O2)CCNCC4
InChI=1S/C18H19NO/c1-2-6-14(7-3-1)17-15-8-4-5-9-16(15)18(20-17)10-12-19-13-11-18/h1-9,17,19H,10-13H2
ZFJQWOMHWFYLPD-UHFFFAOYSA-N
CSID:166303, http://www.chemspider.com/Chemical-Structure.166303.html (accessed 07:30, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.27 (Adapted Stein & Brown method) Melting Pt (deg C): 142.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-006 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 167.4 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 102.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.80E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.524E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -7.707 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3718 Biowin2 (Non-Linear Model) : 0.0473 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4384 (weeks-months) Biowin4 (Primary Survey Model) : 3.3499 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1682 Biowin6 (MITI Non-Linear Model): 0.0553 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6658 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): 0.00252 Pa (1.89E-005 mm Hg) Log Koa (Koawin est ): 11.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00119 Octanol/air (Koa) model: 0.0498 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0412 Mackay model : 0.087 Octanol/air (Koa) model: 0.799 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.1591 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.165 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.343E+004 Log Koc: 4.370 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 = 2.070 (BCF = 117.5) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 4.8E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.987E+006 hours (8.279E+004 days) Half-Life from Model Lake : 2.168E+007 hours (9.032E+005 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 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 0.00359 2.33 1000 Water 11.7 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.07 8.1e+003 0 Persistence Time: 1.8e+003 hr
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