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2-Chloro-N-(3-chloro-1,4-dioxo-1,4-dihydro-2-naphthalenyl)acetamide
c1ccc2c(c1)C(=O)C(=C(C2=O)Cl)NC(=O)CCl
InChI=1S/C12H7Cl2NO3/c13-5-8(16)15-10-9(14)11(17)6-3-1-2-4-7(6)12(10)18/h1-4H,5H2,(H,15,16)
XRQVOEXOOOXKSH-UHFFFAOYSA-N
CSID:246170, http://www.chemspider.com/Chemical-Structure.246170.html (accessed 00:53, May 7, 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.23 (Adapted Stein & Brown method) Melting Pt (deg C): 199.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-009 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 284.5 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 537.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Haloacetamides Quinone/Hydroquinone Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.94E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.602E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -12.547 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.567 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6133 Biowin2 (Non-Linear Model) : 0.0499 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1258 (months ) Biowin4 (Primary Survey Model) : 3.3976 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3135 Biowin6 (MITI Non-Linear Model): 0.0296 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9006 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): 1.83E-005 Pa (1.37E-007 mm Hg) Log Koa (Koawin est ): 14.567 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.164 Octanol/air (Koa) model: 90.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.856 Mackay model : 0.929 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.2132 E-12 cm3/molecule-sec Half-Life = 1.302 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.627 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec Half-Life = 45.794 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 55.33 Log Koc: 1.743 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 = 0.017 (BCF = 1.041) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 6.94E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.422E+011 hours (5.925E+009 days) Half-Life from Model Lake : 1.551E+012 hours (6.463E+010 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 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 4.71e-007 30.4 1000 Water 22.7 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 0.092 1.3e+004 0 Persistence Time: 1.91e+003 hr
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