1-Cyclopentyl-1-phenyl-3-(1-piperidinyl)-1-propanol
c1ccc(cc1)C(CCN2CCCCC2)(C3CCCC3)O
InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2
SWRUZBWLEWHWRI-UHFFFAOYSA-N
CSID:2808, http://www.chemspider.com/Chemical-Structure.2808.html (accessed 03:58, Dec 4, 2023)
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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.23 (Adapted Stein & Brown method) Melting Pt (deg C): 137.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-007 (Modified Grain method) MP (exp database): 86 deg C Subcooled liquid VP: 4.68E-007 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): 12.16 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 189.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.56E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.795E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -7.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3496 Biowin2 (Non-Linear Model) : 0.0384 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1190 (months ) Biowin4 (Primary Survey Model) : 2.9965 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1697 Biowin6 (MITI Non-Linear Model): 0.0598 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8207 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): 6.24E-005 Pa (4.68E-007 mm Hg) Log Koa (Koawin est ): 12.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0481 Octanol/air (Koa) model: 1.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.635 Mackay model : 0.794 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.8479 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.053 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.714 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.593E+004 Log Koc: 4.202 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 = 2.983 (BCF = 961.8) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 3.56E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.788E+006 hours (1.162E+005 days) Half-Life from Model Lake : 3.042E+007 hours (1.267E+006 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.00221 2.11 1000 Water 7.09 1.44e+003 1000 Soil 79.6 2.88e+003 1000 Sediment 13.3 1.3e+004 0 Persistence Time: 3.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight