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3-Chloro-N-(2-chloro-5-nitrophenyl)propanamide
c1cc(c(cc1[N+](=O)[O-])NC(=O)CCCl)Cl
InChI=1S/C9H8Cl2N2O3/c10-4-3-9(14)12-8-5-6(13(15)16)1-2-7(8)11/h1-2,5H,3-4H2,(H,12,14)
LCWVNILNPZITDG-UHFFFAOYSA-N
CSID:3553410, http://www.chemspider.com/Chemical-Structure.3553410.html (accessed 18:40, Jul 21, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.00 (Adapted Stein & Brown method) Melting Pt (deg C): 176.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.08E-008 (Modified Grain method) Subcooled liquid VP: 2.28E-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): 64.35 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 108.04 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.271E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -9.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2336 Biowin2 (Non-Linear Model) : 0.0120 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0142 (months ) Biowin4 (Primary Survey Model) : 3.2993 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0007 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5971 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): 0.000304 Pa (2.28E-006 mm Hg) Log Koa (Koawin est ): 11.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00987 Octanol/air (Koa) model: 0.205 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.263 Mackay model : 0.441 Octanol/air (Koa) model: 0.943 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9531 E-12 cm3/molecule-sec Half-Life = 5.476 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 65.716 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.352 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 258.9 Log Koc: 2.413 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 = 1.196 (BCF = 15.69) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 8.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.125E+008 hours (4.688E+006 days) Half-Life from Model Lake : 1.227E+009 hours (5.114E+007 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 7.25e-005 131 1000 Water 15.2 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 0.121 1.3e+004 0 Persistence Time: 2.33e+003 hr
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