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Butyl 4-[(2-chloropropanoyl)amino]benzoate
CCCCOC(=O)c1ccc(cc1)NC(=O)C(C)Cl
InChI=1S/C14H18ClNO3/c1-3-4-9-19-14(18)11-5-7-12(8-6-11)16-13(17)10(2)15/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
FKGHEJWJKHGUKQ-UHFFFAOYSA-N
CSID:209078, http://www.chemspider.com/Chemical-Structure.209078.html (accessed 03:24, Jul 4, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.48 (Adapted Stein & Brown method) Melting Pt (deg C): 161.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-007 (Modified Grain method) Subcooled liquid VP: 2.78E-006 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): 8.646 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.017 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.707E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -8.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.550 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9938 Biowin2 (Non-Linear Model) : 0.9968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7833 (weeks ) Biowin4 (Primary Survey Model) : 4.0412 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4707 Biowin6 (MITI Non-Linear Model): 0.2201 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5211 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): 0.000371 Pa (2.78E-006 mm Hg) Log Koa (Koawin est ): 12.550 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00809 Octanol/air (Koa) model: 0.871 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.226 Mackay model : 0.393 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.5556 E-12 cm3/molecule-sec Half-Life = 1.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.432 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 341.6 Log Koc: 2.534 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 = 2.227 (BCF = 168.7) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 4.35E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.267E+007 hours (9.447E+005 days) Half-Life from Model Lake : 2.473E+008 hours (1.031E+007 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 0.00102 26.9 1000 Water 15.9 360 1000 Soil 82.8 720 1000 Sediment 1.31 3.24e+003 0 Persistence Time: 791 hr
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