Try beta.chemspider
- Double-bond stereo
(2E)-N-(1-Benzoyl-1,2,3,4-tetrahydro-6-quinolinyl)-3-(4-fluorophenyl)acrylamide
c1ccc(cc1)C(=O)N2CCCc3c2ccc(c3)NC(=O)/C=C/c4ccc(cc4)F
InChI=1S/C25H21FN2O2/c26-21-11-8-18(9-12-21)10-15-24(29)27-22-13-14-23-20(17-22)7-4-16-28(23)25(30)19-5-2-1-3-6-19/h1-3,5-6,8-15,17H,4,7,16H2,(H,27,29)/b15-10+
QSLBOOWYSVRBJD-XNTDXEJSSA-N
CSID:1481426, http://www.chemspider.com/Chemical-Structure.1481426.html (accessed 05:47, Jul 9, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.81 (Adapted Stein & Brown method) Melting Pt (deg C): 254.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.28E-013 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 1.805 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2022 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.17E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.249E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -10.768 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2953 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8209 (months ) Biowin4 (Primary Survey Model) : 3.6992 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0445 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6680 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): 1.81E-008 Pa (1.36E-010 mm Hg) Log Koa (Koawin est ): 14.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 165 Octanol/air (Koa) model: 86.7 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 = 181.6358 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 184.2958 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.707 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.696 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.997500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.047500 E-17 cm3/molecule-sec [Trans-] Half-Life = 9.176 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.795 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 6.083E+005 Log Koc: 5.784 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 = 2.209 (BCF = 161.9) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 4.17E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.81E+009 hours (1.171E+008 days) Half-Life from Model Lake : 3.065E+010 hours (1.277E+009 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 0.0132 1.22 1000 Water 10.7 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 1.86 1.3e+004 0 Persistence Time: 2.24e+003 hr
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