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Butyl 4-[(cyclopentylcarbonyl)amino]benzoate
CCCCOC(=O)c1ccc(cc1)NC(=O)C2CCCC2
InChI=1S/C17H23NO3/c1-2-3-12-21-17(20)14-8-10-15(11-9-14)18-16(19)13-6-4-5-7-13/h8-11,13H,2-7,12H2,1H3,(H,18,19)
LUXNIBFXKOVLDG-UHFFFAOYSA-N
CSID:1619116, http://www.chemspider.com/Chemical-Structure.1619116.html (accessed 09:55, Apr 25, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.64 (Adapted Stein & Brown method) Melting Pt (deg C): 177.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-008 (Modified Grain method) Subcooled liquid VP: 8.38E-007 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): 1.729 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.218 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.779E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -8.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1025 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9440 (weeks ) Biowin4 (Primary Survey Model) : 4.1337 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5945 Biowin6 (MITI Non-Linear Model): 0.5272 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7016 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): 0.000112 Pa (8.38E-007 mm Hg) Log Koa (Koawin est ): 12.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0268 Octanol/air (Koa) model: 1.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.492 Mackay model : 0.682 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.5335 E-12 cm3/molecule-sec Half-Life = 0.610 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.320 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.587 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1417 Log Koc: 3.151 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 = 2.828 (BCF = 673.2) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 1.27E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.842E+006 hours (3.268E+005 days) Half-Life from Model Lake : 8.555E+007 hours (3.565E+006 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.00471 14.6 1000 Water 14.6 360 1000 Soil 78.8 720 1000 Sediment 6.64 3.24e+003 0 Persistence Time: 832 hr
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