Methyl 4-[(4-dodecylphenyl)amino]benzoate
CCCCCCCCCCCCc1ccc(cc1)Nc2ccc(cc2)C(=O)OC
InChI=1S/C26H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-22-14-18-24(19-15-22)27-25-20-16-23(17-21-25)26(28)29-2/h14-21,27H,3-13H2,1-2H3
VSUGBWCBSWUJGA-UHFFFAOYSA-N
CSID:3074466, http://www.chemspider.com/Chemical-Structure.3074466.html (accessed 15:10, Apr 19, 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) = 9.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.96 (Adapted Stein & Brown method) Melting Pt (deg C): 190.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-009 (Modified Grain method) Subcooled liquid VP: 8.29E-008 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): 2.66e-005 log Kow used: 9.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8396e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.013E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.47 (KowWin est) Log Kaw used: -5.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.631 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6627 Biowin2 (Non-Linear Model) : 0.8792 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5537 (weeks-months) Biowin4 (Primary Survey Model) : 3.5981 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2263 Biowin6 (MITI Non-Linear Model): 0.0755 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3721 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): 1.11E-005 Pa (8.29E-008 mm Hg) Log Koa (Koawin est ): 14.631 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.271 Octanol/air (Koa) model: 105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.907 Mackay model : 0.956 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.4000 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.596 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.26E+006 Log Koc: 6.101 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.537E-003 L/mol-sec Kb Half-Life at pH 8: 4.841 years Kb Half-Life at pH 7: 48.405 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 9.47 (estimated) Volatilization from Water: Henry LC: 1.69E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6893 hours (287.2 days) Half-Life from Model Lake : 7.536E+004 hours (3140 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0171 1.19 1000 Water 1.89 900 1000 Soil 28.7 1.8e+003 1000 Sediment 69.4 8.1e+003 0 Persistence Time: 3.14e+003 hr
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