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- Double-bond stereo
(2E)-3-(2-Furyl)-N-{1-[(2E)-3-(2-furyl)-2-propenoyl]-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl}-N-phenylacrylamide
CC1CC(c2ccccc2N1C(=O)/C=C/c3ccco3)N(c4ccccc4)C(=O)/C=C/c5ccco5
InChI=1S/C30H26N2O4/c1-22-21-28(32(23-9-3-2-4-10-23)30(34)18-16-25-12-8-20-36-25)26-13-5-6-14-27(26)31(22)29(33)17-15-24-11-7-19-35-24/h2-20,22,28H,21H2,1H3/b17-15+,18-16+
DBBFARRRJOFORE-YTEMWHBBSA-N
CSID:4687898, http://www.chemspider.com/Chemical-Structure.4687898.html (accessed 11:25, Jul 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.90 (Adapted Stein & Brown method) Melting Pt (deg C): 274.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-014 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 0.05292 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025175 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.296E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -11.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0681 Biowin2 (Non-Linear Model) : 0.9675 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0552 (months ) Biowin4 (Primary Survey Model) : 3.5731 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2874 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9341 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): 1.44E-009 Pa (1.08E-011 mm Hg) Log Koa (Koawin est ): 16.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E+003 Octanol/air (Koa) model: 3.66E+003 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 = 164.1380 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 169.4580 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.782 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.757 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (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 : 2.194E+007 Log Koc: 7.341 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 = 3.149 (BCF = 1408) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 1.64E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.81E+009 hours (3.254E+008 days) Half-Life from Model Lake : 8.52E+010 hours (3.55E+009 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.0217 1.4 1000 Water 8.19 1.44e+003 1000 Soil 66.8 2.88e+003 1000 Sediment 25 1.3e+004 0 Persistence Time: 2.44e+003 hr
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