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- Double-bond stereo
N-[(1Z)-3-(1-Azepanyl)-1-(4-bromophenyl)-3-oxo-1-propen-2-yl]-2-methoxybenzamide
COc1ccccc1C(=O)N/C(=C\c2ccc(cc2)Br)/C(=O)N3CCCCCC3
InChI=1S/C23H25BrN2O3/c1-29-21-9-5-4-8-19(21)22(27)25-20(16-17-10-12-18(24)13-11-17)23(28)26-14-6-2-3-7-15-26/h4-5,8-13,16H,2-3,6-7,14-15H2,1H3,(H,25,27)/b20-16-
OOTBHRPOOWSJIJ-SILNSSARSA-N
CSID:1459074, http://www.chemspider.com/Chemical-Structure.1459074.html (accessed 14:38, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.94 (Adapted Stein & Brown method) Melting Pt (deg C): 260.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-013 (Modified Grain method) Subcooled liquid VP: 6.57E-011 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): 0.02692 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2709 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.935E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -11.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.636 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9717 Biowin2 (Non-Linear Model) : 0.9218 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8859 (months ) Biowin4 (Primary Survey Model) : 3.5223 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1574 Biowin6 (MITI Non-Linear Model): 0.0253 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7583 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): 8.76E-009 Pa (6.57E-011 mm Hg) Log Koa (Koawin est ): 16.636 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 342 Octanol/air (Koa) model: 1.06E+004 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 = 75.4080 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.702 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 1.21E+005 Log Koc: 5.083 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 = 3.535 (BCF = 3425) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 1.79E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.995E+009 hours (2.915E+008 days) Half-Life from Model Lake : 7.631E+010 hours (3.18E+009 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 0.01 2.7 1000 Water 4.38 1.44e+003 1000 Soil 58.1 2.88e+003 1000 Sediment 37.5 1.3e+004 0 Persistence Time: 3.86e+003 hr
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