Try beta.chemspider
- Double-bond stereo
(2E)-3-[(2-Bromo-4-fluorophenyl)amino]-1-(3,4-dimethoxyphenyl)-2-propen-1-one
COc1ccc(cc1OC)C(=O)/C=C/Nc2ccc(cc2Br)F
InChI=1S/C17H15BrFNO3/c1-22-16-6-3-11(9-17(16)23-2)15(21)7-8-20-14-5-4-12(19)10-13(14)18/h3-10,20H,1-2H3/b8-7+
RSYZKRFYWNKKIF-BQYQJAHWSA-N
CSID:1480038, http://www.chemspider.com/Chemical-Structure.1480038.html (accessed 21:45, May 21, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.73 (Adapted Stein & Brown method) Melting Pt (deg C): 172.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.96E-008 (Modified Grain method) Subcooled liquid VP: 1.65E-006 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): 4.362 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.218 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 : 9.99E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.689E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -10.389 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3169 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5423 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1828 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1782 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3564 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): 0.00022 Pa (1.65E-006 mm Hg) Log Koa (Koawin est ): 13.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0136 Octanol/air (Koa) model: 18.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.33 Mackay model : 0.522 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.5867 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 36.1827 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.711 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.547 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1151 Log Koc: 3.061 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 = 1.136 (BCF = 13.69) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 9.99E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.143E+009 hours (4.762E+007 days) Half-Life from Model Lake : 1.247E+010 hours (5.194E+008 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 2.96e-006 7.25 1000 Water 4.86 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.5 3.89e+004 0 Persistence Time: 7.55e+003 hr
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