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4-{2-[(2-Chlorophenoxy)acetyl]hydrazino}-N-(2,4-dichlorophenyl)-4-oxobutanamide
c1ccc(c(c1)OCC(=O)NNC(=O)CCC(=O)Nc2ccc(cc2Cl)Cl)Cl
InChI=1S/C18H16Cl3N3O4/c19-11-5-6-14(13(21)9-11)22-16(25)7-8-17(26)23-24-18(27)10-28-15-4-2-1-3-12(15)20/h1-6,9H,7-8,10H2,(H,22,25)(H,23,26)(H,24,27)
XHWSAWYCWMAQLR-UHFFFAOYSA-N
CSID:2639373, http://www.chemspider.com/Chemical-Structure.2639373.html (accessed 03:00, Jun 1, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.12 (Adapted Stein & Brown method) Melting Pt (deg C): 304.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-016 (Modified Grain method) Subcooled liquid VP: 1.99E-013 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): 18.38 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 614.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.712E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -16.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3306 Biowin2 (Non-Linear Model) : 0.0120 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4843 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9927 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4377 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3506 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): 2.65E-011 Pa (1.99E-013 mm Hg) Log Koa (Koawin est ): 19.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+005 Octanol/air (Koa) model: 3.36E+006 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 = 28.0740 E-12 cm3/molecule-sec Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.572 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 : 4.757E+004 Log Koc: 4.677 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 = 1.051 (BCF = 11.25) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 3.33E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.708E+015 hours (1.545E+014 days) Half-Life from Model Lake : 4.045E+016 hours (1.685E+015 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 1.23e-005 9.14 1000 Water 16.6 4.32e+003 1000 Soil 83.3 8.64e+003 1000 Sediment 0.0992 3.89e+004 0 Persistence Time: 3.85e+003 hr
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