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- Double-bond stereo
1-Bromo-5-[(2-chlorobenzyl)oxy]-4-methoxy-2-[(E)-2-nitrovinyl]benzene
COc1cc(c(cc1OCc2ccccc2Cl)Br)/C=C/[N+](=O)[O-]
InChI=1S/C16H13BrClNO4/c1-22-15-8-11(6-7-19(20)21)13(17)9-16(15)23-10-12-4-2-3-5-14(12)18/h2-9H,10H2,1H3/b7-6+
KNGAWXCVIABWCE-VOTSOKGWSA-N
CSID:1042865, http://www.chemspider.com/Chemical-Structure.1042865.html (accessed 10:52, Jun 1, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.82 (Adapted Stein & Brown method) Melting Pt (deg C): 189.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.48E-009 (Modified Grain method) Subcooled liquid VP: 4.97E-007 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): 0.09462 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.049083 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.255E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -7.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5288 Biowin2 (Non-Linear Model) : 0.1360 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8594 (months ) Biowin4 (Primary Survey Model) : 3.1080 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0960 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0167 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): 6.63E-005 Pa (4.97E-007 mm Hg) Log Koa (Koawin est ): 12.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0453 Octanol/air (Koa) model: 1.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.621 Mackay model : 0.784 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.6169 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 32.1369 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.192 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.994 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): 0.702 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.616E+004 Log Koc: 4.558 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 = 3.022 (BCF = 1053) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 2.9E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.031E+006 hours (1.68E+005 days) Half-Life from Model Lake : 4.397E+007 hours (1.832E+006 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.00376 8.12 1000 Water 6.84 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 14.3 1.3e+004 0 Persistence Time: 3.28e+003 hr
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