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1-[5-Chloro-2-(pentyloxy)benzyl]piperidine
CCCCCOc1ccc(cc1CN2CCCCC2)Cl
InChI=1S/C17H26ClNO/c1-2-3-7-12-20-17-9-8-16(18)13-15(17)14-19-10-5-4-6-11-19/h8-9,13H,2-7,10-12,14H2,1H3
MNOYJMFDFHSFKX-UHFFFAOYSA-N
CSID:1308423, http://www.chemspider.com/Chemical-Structure.1308423.html (accessed 13:06, Apr 25, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.97 (Adapted Stein & Brown method) Melting Pt (deg C): 124.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.33E-006 (Modified Grain method) Subcooled liquid VP: 5.2E-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): 1.481 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2788 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.401E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -4.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4594 Biowin2 (Non-Linear Model) : 0.2077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3242 (weeks-months) Biowin4 (Primary Survey Model) : 3.3137 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2142 Biowin6 (MITI Non-Linear Model): 0.0694 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6501 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): 0.00693 Pa (5.2E-005 mm Hg) Log Koa (Koawin est ): 10.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000433 Octanol/air (Koa) model: 0.00914 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0154 Mackay model : 0.0335 Octanol/air (Koa) model: 0.422 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.7005 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.055 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0244 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.521E+004 Log Koc: 4.814 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 = 3.764 (BCF = 5805) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 4.14E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2434 hours (101.4 days) Half-Life from Model Lake : 2.67E+004 hours (1112 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 0.043 2.11 1000 Water 5.11 900 1000 Soil 39.3 1.8e+003 1000 Sediment 55.6 8.1e+003 0 Persistence Time: 2.24e+003 hr
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