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N,N'-Bis[2-(2-chlorophenoxy)ethyl]ethanediamide
c1ccc(c(c1)OCCNC(=O)C(=O)NCCOc2ccccc2Cl)Cl
InChI=1S/C18H18Cl2N2O4/c19-13-5-1-3-7-15(13)25-11-9-21-17(23)18(24)22-10-12-26-16-8-4-2-6-14(16)20/h1-8H,9-12H2,(H,21,23)(H,22,24)
XPWWKHOKRAERSX-UHFFFAOYSA-N
CSID:1385583, http://www.chemspider.com/Chemical-Structure.1385583.html (accessed 16:47, May 5, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.24 (Adapted Stein & Brown method) Melting Pt (deg C): 256.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-013 (Modified Grain method) Subcooled liquid VP: 1.04E-010 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): 5.467 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 114.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.954E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -13.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8777 Biowin2 (Non-Linear Model) : 0.9614 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6834 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5090 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4498 Biowin6 (MITI Non-Linear Model): 0.0924 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4077 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): 1.39E-008 Pa (1.04E-010 mm Hg) Log Koa (Koawin est ): 16.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 216 Octanol/air (Koa) model: 7.5E+003 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 = 64.3785 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.994 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2373 Log Koc: 3.375 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 = 1.793 (BCF = 62.12) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 1.39E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.395E+011 hours (3.498E+010 days) Half-Life from Model Lake : 9.159E+012 hours (3.816E+011 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 3.97e-005 3.99 1000 Water 5.61 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 0.297 3.89e+004 0 Persistence Time: 7.1e+003 hr
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