Try beta.chemspider
- Double-bond stereo
4-[(1E)-3-{4-[Bis(4-fluorophenyl)methyl]-1-piperazinyl}-1-propen-1-yl]phenol
c1cc(ccc1/C=C/CN2CCN(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F)O
InChI=1S/C26H26F2N2O/c27-23-9-5-21(6-10-23)26(22-7-11-24(28)12-8-22)30-18-16-29(17-19-30)15-1-2-20-3-13-25(31)14-4-20/h1-14,26,31H,15-19H2/b2-1+
BORXUYRMIOAMIE-OWOJBTEDSA-N
CSID:4943321, http://www.chemspider.com/Chemical-Structure.4943321.html (accessed 15:17, Apr 26, 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) = 5.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.36 (Adapted Stein & Brown method) Melting Pt (deg C): 216.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-011 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 2.334 log Kow used: 5.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.749 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 : 5.76E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.196E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.36 (KowWin est) Log Kaw used: -13.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.988 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3673 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0028 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7317 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3800 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9461 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): 2.63E-007 Pa (1.97E-009 mm Hg) Log Koa (Koawin est ): 18.988 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.4 Octanol/air (Koa) model: 2.39E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.2155 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 302.8154 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.086 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 25.432 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.883E+007 Log Koc: 7.897 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 = 3.428 (BCF = 2679) log Kow used: 5.36 (estimated) Volatilization from Water: Henry LC: 5.76E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.084E+012 hours (8.685E+010 days) Half-Life from Model Lake : 2.274E+013 hours (9.475E+011 days) Removal In Wastewater Treatment: Total removal: 86.24 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.51 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 4.77e-007 0.715 1000 Water 2.24 4.32e+003 1000 Soil 74.4 8.64e+003 1000 Sediment 23.4 3.89e+004 0 Persistence Time: 1.06e+004 hr
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