2-[(2-Methylphenyl)amino]-2-oxoethyl 4-(hexyloxy)benzoate
CCCCCCOc1ccc(cc1)C(=O)OCC(=O)Nc2ccccc2C
InChI=1S/C22H27NO4/c1-3-4-5-8-15-26-19-13-11-18(12-14-19)22(25)27-16-21(24)23-20-10-7-6-9-17(20)2/h6-7,9-14H,3-5,8,15-16H2,1-2H3,(H,23,24)
RYNIJARMZWAKMP-UHFFFAOYSA-N
CSID:1339071, http://www.chemspider.com/Chemical-Structure.1339071.html (accessed 11:38, Apr 18, 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) = 5.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.14 (Adapted Stein & Brown method) Melting Pt (deg C): 222.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.15E-011 (Modified Grain method) Subcooled liquid VP: 7.98E-009 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): 0.2019 log Kow used: 5.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1087 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.54E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.481E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (KowWin est) Log Kaw used: -9.645 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.765 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2510 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6341 (weeks-months) Biowin4 (Primary Survey Model) : 4.0267 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6827 Biowin6 (MITI Non-Linear Model): 0.5937 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7585 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): 1.06E-006 Pa (7.98E-009 mm Hg) Log Koa (Koawin est ): 14.765 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.82 Octanol/air (Koa) model: 143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.6001 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.325 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.114E+004 Log Koc: 4.047 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.793E-002 L/mol-sec Kb Half-Life at pH 8: 1.225 years Kb Half-Life at pH 7: 12.249 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.239 (BCF = 1734) log Kow used: 5.12 (estimated) Volatilization from Water: Henry LC: 5.54E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.031E+008 hours (8.464E+006 days) Half-Life from Model Lake : 2.216E+009 hours (9.233E+007 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 0.0051 6.65 1000 Water 7.61 900 1000 Soil 69.9 1.8e+003 1000 Sediment 22.5 8.1e+003 0 Persistence Time: 2.31e+003 hr
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