Propyl 4-(dodecanoylamino)benzoate
CCCCCCCCCCCC(=O)Nc1ccc(cc1)C(=O)OCCC
InChI=1S/C22H35NO3/c1-3-5-6-7-8-9-10-11-12-13-21(24)23-20-16-14-19(15-17-20)22(25)26-18-4-2/h14-17H,3-13,18H2,1-2H3,(H,23,24)
RBEGSIZIFJTGDI-UHFFFAOYSA-N
CSID:3648214, http://www.chemspider.com/Chemical-Structure.3648214.html (accessed 18:15, Mar 28, 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) = 7.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.56 (Adapted Stein & Brown method) Melting Pt (deg C): 210.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-010 (Modified Grain method) Subcooled liquid VP: 3.77E-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): 0.003576 log Kow used: 7.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010717 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.427E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.22 (KowWin est) Log Kaw used: -7.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0682 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7846 (weeks ) Biowin4 (Primary Survey Model) : 4.0296 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7336 Biowin6 (MITI Non-Linear Model): 0.7492 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1067 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.03E-006 Pa (3.77E-008 mm Hg) Log Koa (Koawin est ): 14.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.597 Octanol/air (Koa) model: 83.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.7175 E-12 cm3/molecule-sec Half-Life = 0.451 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.412 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.899E+004 Log Koc: 4.462 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.004 (BCF = 1009) log Kow used: 7.22 (estimated) Volatilization from Water: Henry LC: 1.19E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.355E+005 hours (3.898E+004 days) Half-Life from Model Lake : 1.021E+007 hours (4.252E+005 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.142 10.8 1000 Water 3.6 360 1000 Soil 36.2 720 1000 Sediment 60.1 3.24e+003 0 Persistence Time: 1.43e+003 hr
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