- Double-bond stereo
Ethyl 2-{(1Z)-N-[(4-chloro-2-methylphenoxy)acetyl]ethanehydrazonoyl}pentanoate
CCCC(/C(=N\NC(=O)COc1ccc(cc1C)Cl)/C)C(=O)OCC
InChI=1S/C18H25ClN2O4/c1-5-7-15(18(23)24-6-2)13(4)20-21-17(22)11-25-16-9-8-14(19)10-12(16)3/h8-10,15H,5-7,11H2,1-4H3,(H,21,22)/b20-13-
YBAMDVYJZXQXIY-MOSHPQCFSA-N
CSID:12556506, http://www.chemspider.com/Chemical-Structure.12556506.html (accessed 07:44, Apr 18, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.53 (Adapted Stein & Brown method) Melting Pt (deg C): 205.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.83E-010 (Modified Grain method) Subcooled liquid VP: 6.36E-008 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): 0.1813 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.261 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.77E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.096E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -9.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7503 Biowin2 (Non-Linear Model) : 0.9346 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1847 (months ) Biowin4 (Primary Survey Model) : 3.3878 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3742 Biowin6 (MITI Non-Linear Model): 0.0972 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1750 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): 8.48E-006 Pa (6.36E-008 mm Hg) Log Koa (Koawin est ): 14.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.354 Octanol/air (Koa) model: 91 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.927 Mackay model : 0.966 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.0736 E-12 cm3/molecule-sec Half-Life = 0.464 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.563 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.509E+004 Log Koc: 4.179 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec Kb Half-Life at pH 8: 675.915 years Kb Half-Life at pH 7: 6759.149 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.284 (BCF = 1925) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 9.77E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.151E+008 hours (4.796E+006 days) Half-Life from Model Lake : 1.256E+009 hours (5.232E+007 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 0.000707 11.1 1000 Water 5.47 1.44e+003 1000 Soil 70.5 2.88e+003 1000 Sediment 24.1 1.3e+004 0 Persistence Time: 3.72e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight