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- Double-bond stereo
(2E)-1-[4-(1-Azepanyl)phenyl]-3-[2-(difluoromethoxy)phenyl]-2-propen-1-one
c1ccc(c(c1)/C=C/C(=O)c2ccc(cc2)N3CCCCCC3)OC(F)F
InChI=1S/C22H23F2NO2/c23-22(24)27-21-8-4-3-7-18(21)11-14-20(26)17-9-12-19(13-10-17)25-15-5-1-2-6-16-25/h3-4,7-14,22H,1-2,5-6,15-16H2/b14-11+
QCLAXTNVQHVJFO-SDNWHVSQSA-N
CSID:4848363, http://www.chemspider.com/Chemical-Structure.4848363.html (accessed 21:10, Jun 3, 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.40 (Adapted Stein & Brown method) Melting Pt (deg C): 171.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-008 (Modified Grain method) Subcooled liquid VP: 7.16E-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): 0.02694 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.77066 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.973E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -7.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5042 Biowin2 (Non-Linear Model) : 0.0634 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0430 (months ) Biowin4 (Primary Survey Model) : 3.0788 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0158 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2491 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): 9.55E-005 Pa (7.16E-007 mm Hg) Log Koa (Koawin est ): 13.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0314 Octanol/air (Koa) model: 6.87 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.532 Mackay model : 0.715 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.6800 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 203.3400 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.640 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.631 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.624 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.888E+004 Log Koc: 4.689 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 = 3.177 (BCF = 1503) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 1.18E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.562E+005 hours (3.984E+004 days) Half-Life from Model Lake : 1.043E+007 hours (4.347E+005 days) Removal In Wastewater Treatment: Total removal: 92.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.86 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 0.00481 1.22 1000 Water 2.29 1.44e+003 1000 Soil 44.1 2.88e+003 1000 Sediment 53.6 1.3e+004 0 Persistence Time: 4.82e+003 hr
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