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2-[2-(2,6-Dichlorobenzylidene)hydrazino]-N-[3-(4-morpholinyl)propyl]-2-oxoacetamide
c1cc(c(c(c1)Cl)C=NNC(=O)C(=O)NCCCN2CCOCC2)Cl
InChI=1S/C16H20Cl2N4O3/c17-13-3-1-4-14(18)12(13)11-20-21-16(24)15(23)19-5-2-6-22-7-9-25-10-8-22/h1,3-4,11H,2,5-10H2,(H,19,23)(H,21,24)
WMLKTVVJJSAFQD-UHFFFAOYSA-N
CSID:2381555, http://www.chemspider.com/Chemical-Structure.2381555.html (accessed 03:40, Jul 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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.02 (Adapted Stein & Brown method) Melting Pt (deg C): 252.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.64E-013 (Modified Grain method) Subcooled liquid VP: 1.71E-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): 381.3 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.2565e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.537E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -14.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1441 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6125 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8660 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1423 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5237 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): 2.28E-008 Pa (1.71E-010 mm Hg) Log Koa (Koawin est ): 16.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 132 Octanol/air (Koa) model: 3.42E+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 = 171.7274 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.747 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 : 763.8 Log Koc: 2.883 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 = 0.187 (BCF = 1.537) log Kow used: 1.15 (estimated) Volatilization from Water: Henry LC: 2.48E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.646E+013 hours (1.936E+012 days) Half-Life from Model Lake : 5.068E+014 hours (2.112E+013 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.7e-006 1.49 1000 Water 44.9 4.32e+003 1000 Soil 55 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 1.77e+003 hr
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