N~2~-(Chloroacetyl)-N,N-diethyl-N~2~-phenylglycinamide
CCN(CC)C(=O)CN(c1ccccc1)C(=O)CCl
InChI=1S/C14H19ClN2O2/c1-3-16(4-2)14(19)11-17(13(18)10-15)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
JYLLMBJNBRRGGA-UHFFFAOYSA-N
CSID:54213, http://www.chemspider.com/Chemical-Structure.54213.html (accessed 18:49, Oct 4, 2023)
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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.85 (Adapted Stein & Brown method) Melting Pt (deg C): 158.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-007 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 389.4 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6998.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.013E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -7.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.998 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0499 Biowin2 (Non-Linear Model) : 0.9869 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3147 (weeks-months) Biowin4 (Primary Survey Model) : 3.7549 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3648 Biowin6 (MITI Non-Linear Model): 0.1046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6285 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): 0.000324 Pa (2.43E-006 mm Hg) Log Koa (Koawin est ): 8.998 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00926 Octanol/air (Koa) model: 0.000244 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.251 Mackay model : 0.426 Octanol/air (Koa) model: 0.0192 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.5481 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.330 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.338 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 510.5 Log Koc: 2.708 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.741 (BCF = 5.511) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 1.82E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.41E+005 hours (2.254E+004 days) Half-Life from Model Lake : 5.901E+006 hours (2.459E+005 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 0.024 6.66 1000 Water 26 900 1000 Soil 73.9 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 1.3e+003 hr
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