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Ethyl N-{3-[bis(2-chloroethyl)amino]acryloyl}valinate
CCOC(=O)C(C(C)C)NC(=O)C=CN(CCCl)CCCl
InChI=1S/C14H24Cl2N2O3/c1-4-21-14(20)13(11(2)3)17-12(19)5-8-18(9-6-15)10-7-16/h5,8,11,13H,4,6-7,9-10H2,1-3H3,(H,17,19)
MEGOGZIMVLGLIM-UHFFFAOYSA-N
CSID:3212522, http://www.chemspider.com/Chemical-Structure.3212522.html (accessed 06:17, Apr 24, 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) = 2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.23 (Adapted Stein & Brown method) Melting Pt (deg C): 176.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-008 (Modified Grain method) Subcooled liquid VP: 4.85E-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): 108.2 log Kow used: 2.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15972 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.33E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.281E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (KowWin est) Log Kaw used: -10.752 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5423 Biowin2 (Non-Linear Model) : 0.2756 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9343 (months ) Biowin4 (Primary Survey Model) : 3.3034 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2499 Biowin6 (MITI Non-Linear Model): 0.0181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2516 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): 6.47E-005 Pa (4.85E-007 mm Hg) Log Koa (Koawin est ): 12.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0464 Octanol/air (Koa) model: 1.87 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.626 Mackay model : 0.788 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.8865 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 33.4825 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.025 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.833 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.707 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1995 Log Koc: 3.300 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec Kb Half-Life at pH 8: 675.915 years Kb Half-Life at pH 7: 6759.149 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.943 (BCF = 8.777) log Kow used: 2.13 (estimated) Volatilization from Water: Henry LC: 4.33E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.491E+009 hours (1.038E+008 days) Half-Life from Model Lake : 2.717E+010 hours (1.132E+009 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 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 9.38e-006 7.85 1000 Water 20.5 1.44e+003 1000 Soil 79.4 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 2.02e+003 hr
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