Try beta.chemspider
- Double-bond stereo
3-(2-{(1E)-3-[(3-Bromophenyl)amino]-2-cyano-3-oxo-1-propen-1-yl}-1H-pyrrol-1-yl)benzoic acid
c1cc(cc(c1)n2cccc2/C=C(\C#N)/C(=O)Nc3cccc(c3)Br)C(=O)O
InChI=1S/C21H14BrN3O3/c22-16-5-2-6-17(12-16)24-20(26)15(13-23)11-19-8-3-9-25(19)18-7-1-4-14(10-18)21(27)28/h1-12H,(H,24,26)(H,27,28)/b15-11+
FTMWMSPRWKSOKF-RVDMUPIBSA-N
CSID:4876345, http://www.chemspider.com/Chemical-Structure.4876345.html (accessed 04:14, May 15, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.29 (Adapted Stein & Brown method) Melting Pt (deg C): 285.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-015 (Modified Grain method) Subcooled liquid VP: 2.59E-012 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): 0.07671 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1809 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.544E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -21.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.997 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1235 Biowin2 (Non-Linear Model) : 0.9926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0504 (months ) Biowin4 (Primary Survey Model) : 3.2128 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2529 Biowin6 (MITI Non-Linear Model): 0.0253 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5895 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): 3.45E-010 Pa (2.59E-012 mm Hg) Log Koa (Koawin est ): 25.997 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.69E+003 Octanol/air (Koa) model: 2.44E+013 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 = 136.5811 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.940 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) 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 : 5319 Log Koc: 3.726 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 = 0.500 (BCF = 3.162) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 1.59E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.691E+019 hours (3.205E+018 days) Half-Life from Model Lake : 8.39E+020 hours (3.496E+019 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 4.65e-011 1.87 1000 Water 6.84 1.44e+003 1000 Soil 79.5 2.88e+003 1000 Sediment 13.7 1.3e+004 0 Persistence Time: 3.31e+003 hr
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