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{4-[Bis(2-chloroethyl)amino]phenyl}{[(6-oxo-2,4-cyclohexadien-1-ylidene)methyl]amino}acetate
[O-]C(=O)C(NC=C1C=CC=CC1=O)C1C=CC(=CC=1)N(CCCl)CCCl
InChI=1S/C19H20Cl2N2O3/c20-9-11-23(12-10-21)16-7-5-14(6-8-16)18(19(25)26)22-13-15-3-1-2-4-17(15)24/h1-8,13,18,22H,9-12H2,(H,25,26)/p-1
YTCWCLIKSNAPKI-UHFFFAOYSA-M
CSID:5251678, http://www.chemspider.com/Chemical-Structure.5251678.html (accessed 18:58, Jun 16, 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) = 0.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.83 (Adapted Stein & Brown method) Melting Pt (deg C): 324.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.9E-015 (Modified Grain method) Subcooled liquid VP: 2.37E-011 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): 5.299 log Kow used: 0.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8878 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Ketones-acid Benzyl Halides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.717E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.84 (KowWin est) Log Kaw used: -14.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3647 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0910 (months ) Biowin4 (Primary Survey Model) : 3.1948 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0374 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9082 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): 3.16E-009 Pa (2.37E-011 mm Hg) Log Koa (Koawin est ): 14.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 949 Octanol/air (Koa) model: 243 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 304.0416 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.329 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1072 Log Koc: 3.030 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 = 0.500 (BCF = 3.162) log Kow used: 0.84 (estimated) Volatilization from Water: Henry LC: 1.71E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.807E+012 hours (2.836E+011 days) Half-Life from Model Lake : 7.426E+013 hours (3.094E+012 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.000185 0.82 1000 Water 45 1.44e+003 1000 Soil 54.9 2.88e+003 1000 Sediment 0.0935 1.3e+004 0 Persistence Time: 1.25e+003 hr
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