- Double-bond stereo
4-[(E)-(4-Butoxybenzylidene)amino]phenol
CCCCOc1ccc(cc1)/C=N/c2ccc(cc2)O
InChI=1S/C17H19NO2/c1-2-3-12-20-17-10-4-14(5-11-17)13-18-15-6-8-16(19)9-7-15/h4-11,13,19H,2-3,12H2,1H3/b18-13+
FMQZFEJLHHCITI-QGOAFFKASA-N
CSID:109279, http://www.chemspider.com/Chemical-Structure.109279.html (accessed 08:52, Mar 29, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.35 (Adapted Stein & Brown method) Melting Pt (deg C): 137.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-007 (Modified Grain method) Subcooled liquid VP: 2.79E-006 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): 15.64 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.813 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.623E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -7.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9755 Biowin2 (Non-Linear Model) : 0.9850 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9006 (weeks ) Biowin4 (Primary Survey Model) : 3.8450 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3749 Biowin6 (MITI Non-Linear Model): 0.2875 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0451 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): 0.000372 Pa (2.79E-006 mm Hg) Log Koa (Koawin est ): 11.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00806 Octanol/air (Koa) model: 0.0805 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.226 Mackay model : 0.392 Octanol/air (Koa) model: 0.866 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.8616 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.670 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.309 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.506E+005 Log Koc: 5.178 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 = 2.592 (BCF = 390.9) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 1.42E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.767E+005 hours (2.82E+004 days) Half-Life from Model Lake : 7.382E+006 hours (3.076E+005 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.0288 3.34 1000 Water 16 360 1000 Soil 80.3 720 1000 Sediment 3.75 3.24e+003 0 Persistence Time: 763 hr
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