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- Double-bond stereo
(2E)-2-{[5-(2-Bromo-4-nitrophenyl)-2-furyl]methylene}-1-indanone
c1ccc2c(c1)C/C(=C\c3ccc(o3)c4ccc(cc4Br)[N+](=O)[O-])/C2=O
InChI=1S/C20H12BrNO4/c21-18-11-14(22(24)25)5-7-17(18)19-8-6-15(26-19)10-13-9-12-3-1-2-4-16(12)20(13)23/h1-8,10-11H,9H2/b13-10+
PXKRBJRBORTYIS-JLHYYAGUSA-N
CSID:5008142, http://www.chemspider.com/Chemical-Structure.5008142.html (accessed 10:46, May 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) = 6.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.15 (Adapted Stein & Brown method) Melting Pt (deg C): 222.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.15E-011 (Modified Grain method) Subcooled liquid VP: 7.98E-009 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): 0.00443 log Kow used: 6.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0050727 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.494E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.31 (KowWin est) Log Kaw used: -9.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1984 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8897 (months ) Biowin4 (Primary Survey Model) : 2.9032 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3869 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8241 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): 1.06E-006 Pa (7.98E-009 mm Hg) Log Koa (Koawin est ): 15.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.82 Octanol/air (Koa) model: 766 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.2608 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.827 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.533E+005 Log Koc: 5.404 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 = 3.316 (BCF = 2072) log Kow used: 6.31 (estimated) Volatilization from Water: Henry LC: 1.6E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.412E+007 hours (3.088E+006 days) Half-Life from Model Lake : 8.085E+008 hours (3.369E+007 days) Removal In Wastewater Treatment: Total removal: 93.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.33 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 0.00434 1.3 1000 Water 1.94 1.44e+003 1000 Soil 42.7 2.88e+003 1000 Sediment 55.4 1.3e+004 0 Persistence Time: 5.11e+003 hr
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