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Butyl 4-{[4-(dimethylamino)benzyl]amino}benzoate
CCCCOC(=O)c1ccc(cc1)NCc2ccc(cc2)N(C)C
InChI=1S/C20H26N2O2/c1-4-5-14-24-20(23)17-8-10-18(11-9-17)21-15-16-6-12-19(13-7-16)22(2)3/h6-13,21H,4-5,14-15H2,1-3H3
TZESIZALDQQFEC-UHFFFAOYSA-N
CSID:1451891, http://www.chemspider.com/Chemical-Structure.1451891.html (accessed 20:06, Apr 23, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.62 (Adapted Stein & Brown method) Melting Pt (deg C): 161.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.21E-008 (Modified Grain method) Subcooled liquid VP: 2.33E-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): 0.5471 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22696 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.09E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.231E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -8.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.391 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4357 Biowin2 (Non-Linear Model) : 0.5415 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5266 (weeks-months) Biowin4 (Primary Survey Model) : 3.4784 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0017 Biowin6 (MITI Non-Linear Model): 0.0129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5940 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): 0.000311 Pa (2.33E-006 mm Hg) Log Koa (Koawin est ): 13.391 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00966 Octanol/air (Koa) model: 6.04 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.259 Mackay model : 0.436 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.7831 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.595 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.143E+004 Log Koc: 4.331 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.257E-004 L/mol-sec Kb Half-Life at pH 8: 41.782 years Kb Half-Life at pH 7: 417.823 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.083 (BCF = 1210) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 8.09E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.308E+007 hours (5.448E+005 days) Half-Life from Model Lake : 1.426E+008 hours (5.944E+006 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.000713 1.19 1000 Water 8.63 900 1000 Soil 75.2 1.8e+003 1000 Sediment 16.2 8.1e+003 0 Persistence Time: 2.16e+003 hr
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