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- Double-bond stereo
(2Z)-N-[(E)-2-(3,5-Dibromo-4-hydroxyphenyl)vinyl]-3-(4-hydroxyphenyl)-2-methoxyacrylamide
CO/C(=C\C1=CC=C(C=C1)O)/C(=O)N/C=C/C2=CC(=C(C(=C2)Br)O)Br
InChI=1S/C18H15Br2NO4/c1-25-16(10-11-2-4-13(22)5-3-11)18(24)21-7-6-12-8-14(19)17(23)15(20)9-12/h2-10,22-23H,1H3,(H,21,24)/b7-6+,16-10-
DIAAHMADUFVQJZ-OCSBKKPVSA-N
CSID:9926436, http://www.chemspider.com/Chemical-Structure.9926436.html (accessed 06:41, Apr 25, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.62 (Adapted Stein & Brown method) Melting Pt (deg C): 251.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.44E-015 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 5.545 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3507.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.14E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.169E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -17.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.057 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3979 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9403 (months ) Biowin4 (Primary Survey Model) : 3.1389 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0251 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7003 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): 2.52E-010 Pa (1.89E-012 mm Hg) Log Koa (Koawin est ): 21.057 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E+004 Octanol/air (Koa) model: 2.8E+008 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 = 111.8221 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 116.3821 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.148 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.103 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 11.550000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.381 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.183 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 : 5.646E+004 Log Koc: 4.752 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 = 1.504 (BCF = 31.92) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 5.14E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.467E+016 hours (1.028E+015 days) Half-Life from Model Lake : 2.691E+017 hours (1.121E+016 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 2e-007 1.17 1000 Water 9.44 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.601 1.3e+004 0 Persistence Time: 2.8e+003 hr
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