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Ethyl N-(chloroacetyl)-N-phenylglycinate
CCOC(=O)CN(c1ccccc1)C(=O)CCl
InChI=1S/C12H14ClNO3/c1-2-17-12(16)9-14(11(15)8-13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
SGQRYQFBLARGLN-UHFFFAOYSA-N
CSID:1553066, http://www.chemspider.com/Chemical-Structure.1553066.html (accessed 19:38, May 15, 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) = 1.54 Log Kow (Exper. database match) = 1.60 Exper. Ref: Hansch,C & Leo,A (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.10 (Adapted Stein & Brown method) Melting Pt (deg C): 122.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-006 (Modified Grain method) Subcooled liquid VP: 4.63E-005 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): 945.8 log Kow used: 1.60 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3263 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.750E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (exp database) Log Kaw used: -6.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0268 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5689 (weeks-months) Biowin4 (Primary Survey Model) : 3.8175 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6126 Biowin6 (MITI Non-Linear Model): 0.4367 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1648 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): 0.00617 Pa (4.63E-005 mm Hg) Log Koa (Koawin est ): 8.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000486 Octanol/air (Koa) model: 8.51E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0173 Mackay model : 0.0374 Octanol/air (Koa) model: 0.00676 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.5315 E-12 cm3/molecule-sec Half-Life = 0.689 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.264 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0273 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 90.01 Log Koc: 1.954 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.741E-001 L/mol-sec Kb Half-Life at pH 8: 13.973 days Kb Half-Life at pH 7: 139.728 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.532 (BCF = 3.404) log Kow used: 1.60 (expkow database) Volatilization from Water: Henry LC: 2.81E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.332E+005 hours (1.388E+004 days) Half-Life from Model Lake : 3.635E+006 hours (1.514E+005 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.0308 16.5 1000 Water 31.2 900 1000 Soil 68.7 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.2e+003 hr
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