Try beta.chemspider
3-[4-(3-Chlorophenyl)-1-piperazinyl]-1-propanol
c1cc(cc(c1)Cl)N2CCN(CC2)CCCO
InChI=1S/C13H19ClN2O/c14-12-3-1-4-13(11-12)16-8-6-15(7-9-16)5-2-10-17/h1,3-4,11,17H,2,5-10H2
MHOVZUZZHTZBSV-UHFFFAOYSA-N
CSID:225813, http://www.chemspider.com/Chemical-Structure.225813.html (accessed 08:31, May 13, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.53 (Adapted Stein & Brown method) Melting Pt (deg C): 137.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-007 (Modified Grain method) Subcooled liquid VP: 1.87E-006 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): 5225 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0754e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.918E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -10.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1921 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0799 (months ) Biowin4 (Primary Survey Model) : 2.8683 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2119 Biowin6 (MITI Non-Linear Model): 0.0471 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3669 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): 0.000249 Pa (1.87E-006 mm Hg) Log Koa (Koawin est ): 12.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.012 Octanol/air (Koa) model: 0.42 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.303 Mackay model : 0.49 Octanol/air (Koa) model: 0.971 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.0896 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.563 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.397 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 130.4 Log Koc: 2.115 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 = 0.126 (BCF = 1.338) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 1.19E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.853E+008 hours (3.272E+007 days) Half-Life from Model Lake : 8.567E+009 hours (3.57E+008 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 1.34e-005 1.13 1000 Water 24.9 1.44e+003 1000 Soil 75 2.88e+003 1000 Sediment 0.0899 1.3e+004 0 Persistence Time: 1.82e+003 hr
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