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4-[(3,4-Diethoxybenzyl)oxy]aniline
O(c1cc(ccc1OCC)COc2ccc(N)cc2)CC
InChI=1S/C17H21NO3/c1-3-19-16-10-5-13(11-17(16)20-4-2)12-21-15-8-6-14(18)7-9-15/h5-11H,3-4,12,18H2,1-2H3
AZTOQTKZMYIBFM-UHFFFAOYSA-N
CSID:5380136, http://www.chemspider.com/Chemical-Structure.5380136.html (accessed 04:11, May 15, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.39 (Adapted Stein & Brown method) Melting Pt (deg C): 155.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-007 (Modified Grain method) Subcooled liquid VP: 5.49E-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): 15.15 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8708 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.61E-011 atm-m3/mole Group Method: 2.74E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.389E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -8.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.129 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7727 Biowin2 (Non-Linear Model) : 0.9774 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2548 (weeks-months) Biowin4 (Primary Survey Model) : 3.5561 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3867 Biowin6 (MITI Non-Linear Model): 0.1956 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3098 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): 0.000732 Pa (5.49E-006 mm Hg) Log Koa (Koawin est ): 12.129 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0041 Octanol/air (Koa) model: 0.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.129 Mackay model : 0.247 Octanol/air (Koa) model: 0.964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.3803 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.816 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9918 Log Koc: 3.996 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 = 1.989 (BCF = 97.45) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 2.74E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.622E+004 hours (1509 days) Half-Life from Model Lake : 3.953E+005 hours (1.647E+004 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 0.0547 1.63 1000 Water 16.6 900 1000 Soil 82.2 1.8e+003 1000 Sediment 1.17 8.1e+003 0 Persistence Time: 1.18e+003 hr
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