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- Double-bond stereo
2-Bromo-6-methoxy-4-[(E)-2-nitrovinyl]phenyl 1-benzofuran-2-carboxylate
COc1cc(cc(c1OC(=O)c2cc3ccccc3o2)Br)/C=C/[N+](=O)[O-]
InChI=1S/C18H12BrNO6/c1-24-15-9-11(6-7-20(22)23)8-13(19)17(15)26-18(21)16-10-12-4-2-3-5-14(12)25-16/h2-10H,1H3/b7-6+
ITGFQNAQZRTYTI-VOTSOKGWSA-N
CSID:12112279, http://www.chemspider.com/Chemical-Structure.12112279.html (accessed 05:35, Jun 13, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.99 (Adapted Stein & Brown method) Melting Pt (deg C): 210.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-010 (Modified Grain method) Subcooled liquid VP: 3.47E-008 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): 0.2179 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.53718 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.318E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -9.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.380 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7442 Biowin2 (Non-Linear Model) : 0.8481 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2211 (months ) Biowin4 (Primary Survey Model) : 3.3969 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2440 Biowin6 (MITI Non-Linear Model): 0.0336 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2913 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): 4.63E-006 Pa (3.47E-008 mm Hg) Log Koa (Koawin est ): 13.380 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.648 Octanol/air (Koa) model: 5.89 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.5900 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 57.1100 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.309 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.247 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.210000 E-17 cm3/molecule-sec [Trans-] Half-Life = 10.914 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 5.457 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.7E+004 Log Koc: 4.672 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.624E-001 L/mol-sec Kb Half-Life at pH 8: 9.302 days Kb Half-Life at pH 7: 93.021 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.586 (BCF = 385.7) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 1.9E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.302E+007 hours (2.626E+006 days) Half-Life from Model Lake : 6.874E+008 hours (2.864E+007 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.00305 4.54 1000 Water 8.23 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 4.73 1.3e+004 0 Persistence Time: 2.94e+003 hr
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