Try beta.chemspider
3-{[4-(4-Fluorophenyl)-1-piperazinyl]methyl}-4-biphenylol
c1ccc(cc1)c2ccc(c(c2)CN3CCN(CC3)c4ccc(cc4)F)O
InChI=1S/C23H23FN2O/c24-21-7-9-22(10-8-21)26-14-12-25(13-15-26)17-20-16-19(6-11-23(20)27)18-4-2-1-3-5-18/h1-11,16,27H,12-15,17H2
LGXQVNCADSCQOE-UHFFFAOYSA-N
CSID:2325507, http://www.chemspider.com/Chemical-Structure.2325507.html (accessed 16:35, Jun 14, 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.72 (Adapted Stein & Brown method) Melting Pt (deg C): 210.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-011 (Modified Grain method) Subcooled liquid VP: 4.97E-009 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): 12.01 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52.225 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 : 1.87E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.136E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -12.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4016 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5601 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8068 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3324 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6473 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): 6.63E-007 Pa (4.97E-009 mm Hg) Log Koa (Koawin est ): 17.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.53 Octanol/air (Koa) model: 2.86E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 199.4240 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.644 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.726E+006 Log Koc: 6.237 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 = 3.109 (BCF = 1287) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 1.87E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.961E+010 hours (2.484E+009 days) Half-Life from Model Lake : 6.503E+011 hours (2.709E+010 days) Removal In Wastewater Treatment: Total removal: 76.05 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 6.76e-006 1.29 1000 Water 2.99 4.32e+003 1000 Soil 84 8.64e+003 1000 Sediment 13 3.89e+004 0 Persistence Time: 9.35e+003 hr
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