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5-[(4-Chlorophenyl)amino]-5-oxo-1,2,3,4-pentanetetrayl tetraacetate
CC(=O)OCC(C(C(C(=O)Nc1ccc(cc1)Cl)OC(=O)C)OC(=O)C)OC(=O)C
InChI=1S/C19H22ClNO9/c1-10(22)27-9-16(28-11(2)23)17(29-12(3)24)18(30-13(4)25)19(26)21-15-7-5-14(20)6-8-15/h5-8,16-18H,9H2,1-4H3,(H,21,26)
MEUXRWPSGKEJIB-UHFFFAOYSA-N
CSID:469738, http://www.chemspider.com/Chemical-Structure.469738.html (accessed 00:46, Jul 9, 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) = 1.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.22 (Adapted Stein & Brown method) Melting Pt (deg C): 213.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.9E-011 (Modified Grain method) Subcooled liquid VP: 8.93E-009 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): 62.36 log Kow used: 1.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 818.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.335E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (KowWin est) Log Kaw used: -16.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.663 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2607 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5184 (weeks-months) Biowin4 (Primary Survey Model) : 4.1633 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8314 Biowin6 (MITI Non-Linear Model): 0.7011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6182 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): 1.19E-006 Pa (8.93E-009 mm Hg) Log Koa (Koawin est ): 17.663 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.52 Octanol/air (Koa) model: 1.13E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.0814 E-12 cm3/molecule-sec Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.571 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7170 Log Koc: 3.856 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.357E-001 L/mol-sec Kb Half-Life at pH 8: 14.975 days Kb Half-Life at pH 7: 149.753 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.578 (BCF = 3.782) log Kow used: 1.66 (estimated) Volatilization from Water: Henry LC: 2.43E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.076E+014 hours (2.115E+013 days) Half-Life from Model Lake : 5.537E+015 hours (2.307E+014 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 3.71e-009 9.14 1000 Water 29.7 900 1000 Soil 70.2 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.26e+003 hr
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