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Ethyl 2-{[4-(2,5-dimethylphenoxy)butanoyl]amino}benzoate
CCOC(=O)c1ccccc1NC(=O)CCCOc2cc(ccc2C)C
InChI=1S/C21H25NO4/c1-4-25-21(24)17-8-5-6-9-18(17)22-20(23)10-7-13-26-19-14-15(2)11-12-16(19)3/h5-6,8-9,11-12,14H,4,7,10,13H2,1-3H3,(H,22,23)
ZYPNUPWCFAGWPF-UHFFFAOYSA-N
CSID:1277908, http://www.chemspider.com/Chemical-Structure.1277908.html (accessed 14:48, Apr 26, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.53 (Adapted Stein & Brown method) Melting Pt (deg C): 217.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-010 (Modified Grain method) Subcooled liquid VP: 1.57E-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): 0.1078 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36991 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.90E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.117E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -10.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.228 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2039 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2919 (weeks-months) Biowin4 (Primary Survey Model) : 3.7094 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6588 Biowin6 (MITI Non-Linear Model): 0.5280 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7691 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): 2.09E-006 Pa (1.57E-008 mm Hg) Log Koa (Koawin est ): 16.228 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43 Octanol/air (Koa) model: 4.15E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.3837 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.346 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5414 Log Koc: 3.733 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.561 (BCF = 3643) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 4.9E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.253E+009 hours (9.386E+007 days) Half-Life from Model Lake : 2.457E+010 hours (1.024E+009 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 0.000194 2.69 1000 Water 5.3 900 1000 Soil 58.9 1.8e+003 1000 Sediment 35.8 8.1e+003 0 Persistence Time: 2.79e+003 hr
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