Try beta.chemspider
- Double-bond stereo
4-[(1E)-3-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-1-piperazinyl)-1-propen-1-yl]phenol
C1CN(CCN1CCOC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C/C=C/C4=CC=C(C=C4)O
InChI=1S/C28H30F2N2O2/c29-25-9-5-23(6-10-25)28(24-7-11-26(30)12-8-24)34-21-20-32-18-16-31(17-19-32)15-1-2-22-3-13-27(33)14-4-22/h1-14,28,33H,15-21H2/b2-1+
PLFIENBMRIJZNH-OWOJBTEDSA-N
CSID:8870789, http://www.chemspider.com/Chemical-Structure.8870789.html (accessed 05:06, Jun 1, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.62 (Adapted Stein & Brown method) Melting Pt (deg C): 233.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-012 (Modified Grain method) Subcooled liquid VP: 2.08E-010 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): 2.114 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.884 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 : 8.95E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.412E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -15.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.7357 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8968 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6584 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4107 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1514 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): 2.77E-008 Pa (2.08E-010 mm Hg) Log Koa (Koawin est ): 20.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 108 Octanol/air (Koa) model: 8.26E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 326.4170 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 334.0170 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 23.593 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 23.056 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.636E+007 Log Koc: 7.421 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 = 3.217 (BCF = 1647) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 8.95E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.41E+014 hours (5.875E+012 days) Half-Life from Model Lake : 1.538E+015 hours (6.409E+013 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 8.33e-008 0.658 1000 Water 2.75 4.32e+003 1000 Soil 81 8.64e+003 1000 Sediment 16.2 3.89e+004 0 Persistence Time: 9.71e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight