Try beta.chemspider
1-(3-Fluorobenzyl)-4-(4-fluorophenyl)piperazine
c1cc(cc(c1)F)CN2CCN(CC2)c3ccc(cc3)F
InChI=1S/C17H18F2N2/c18-15-4-6-17(7-5-15)21-10-8-20(9-11-21)13-14-2-1-3-16(19)12-14/h1-7,12H,8-11,13H2
CPSDCJDJPJWQQY-UHFFFAOYSA-N
CSID:667408, http://www.chemspider.com/Chemical-Structure.667408.html (accessed 05:47, Jul 8, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.98 (Adapted Stein & Brown method) Melting Pt (deg C): 132.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.7E-006 (Modified Grain method) Subcooled liquid VP: 8.08E-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): 73.27 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 336.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.469E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -6.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.4202 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2385 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8826 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1916 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5645 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): 0.0108 Pa (8.08E-005 mm Hg) Log Koa (Koawin est ): 10.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000278 Octanol/air (Koa) model: 0.0159 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00996 Mackay model : 0.0218 Octanol/air (Koa) model: 0.56 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.9588 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.742 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0159 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.475E+004 Log Koc: 4.651 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 = 2.275 (BCF = 188.5) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 2.73E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.642E+005 hours (1.517E+004 days) Half-Life from Model Lake : 3.973E+006 hours (1.655E+005 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.00363 1.48 1000 Water 4.79 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 1.41 3.89e+004 0 Persistence Time: 6.72e+003 hr
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