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4-Chloro-2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}phenol
c1ccc(c(c1)N2CCN(CC2)Cc3cc(ccc3O)Cl)F
InChI=1S/C17H18ClFN2O/c18-14-5-6-17(22)13(11-14)12-20-7-9-21(10-8-20)16-4-2-1-3-15(16)19/h1-6,11,22H,7-10,12H2
WUZLYTLYUOYDFM-UHFFFAOYSA-N
CSID:684687, http://www.chemspider.com/Chemical-Structure.684687.html (accessed 19:59, May 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.18 (Adapted Stein & Brown method) Melting Pt (deg C): 172.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-008 (Modified Grain method) Subcooled liquid VP: 6.96E-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): 193.1 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2490.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.459E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -11.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6923 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4235 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6967 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2434 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7906 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): 9.28E-005 Pa (6.96E-007 mm Hg) Log Koa (Koawin est ): 14.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0323 Octanol/air (Koa) model: 224 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.539 Mackay model : 0.721 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 178.8848 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.718 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.63 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.553E+004 Log Koc: 4.878 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 = 1.847 (BCF = 70.39) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 1.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.794E+009 hours (2.414E+008 days) Half-Life from Model Lake : 6.32E+010 hours (2.633E+009 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 7.8e-007 1.43 1000 Water 4.24 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.15 3.89e+004 0 Persistence Time: 7.96e+003 hr
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