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- Double-bond stereo
4-[(E)-2-(4-Methoxyphenyl)vinyl]aniline
COc1ccc(cc1)/C=C/c2ccc(cc2)N
InChI=1S/C15H15NO/c1-17-15-10-6-13(7-11-15)3-2-12-4-8-14(16)9-5-12/h2-11H,16H2,1H3/b3-2+
FUKHOQPXEPBRFC-NSCUHMNNSA-N
CSID:4525749, http://www.chemspider.com/Chemical-Structure.4525749.html (accessed 11:02, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.66 (Adapted Stein & Brown method) Melting Pt (deg C): 120.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.05E-006 (Modified Grain method) Subcooled liquid VP: 6.24E-005 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): 22.85 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.053 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-009 atm-m3/mole Group Method: 1.62E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.146E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -6.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.665 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5384 Biowin2 (Non-Linear Model) : 0.5376 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5082 (weeks-months) Biowin4 (Primary Survey Model) : 3.4914 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1580 Biowin6 (MITI Non-Linear Model): 0.0550 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2538 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): 0.00832 Pa (6.24E-005 mm Hg) Log Koa (Koawin est ): 10.665 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000361 Octanol/air (Koa) model: 0.0114 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0129 Mackay model : 0.028 Octanol/air (Koa) model: 0.476 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 178.6513 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 186.2513 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.718 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.689 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0204 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4013 Log Koc: 3.603 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 = 2.140 (BCF = 138) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 1.62E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.425E+004 hours (2260 days) Half-Life from Model Lake : 5.919E+005 hours (2.466E+004 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.0291 0.866 1000 Water 16.2 900 1000 Soil 81.9 1.8e+003 1000 Sediment 1.84 8.1e+003 0 Persistence Time: 1.19e+003 hr
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