Try beta.chemspider
2-Oxo-2-{[4-(1-piperidinyl)phenyl]amino}ethyl N-(2,4-dichlorobenzoyl)glycinate
c1cc(ccc1NC(=O)COC(=O)CNC(=O)c2ccc(cc2Cl)Cl)N3CCCCC3
InChI=1S/C22H23Cl2N3O4/c23-15-4-9-18(19(24)12-15)22(30)25-13-21(29)31-14-20(28)26-16-5-7-17(8-6-16)27-10-2-1-3-11-27/h4-9,12H,1-3,10-11,13-14H2,(H,25,30)(H,26,28)
IOKMSGQRKAJBSW-UHFFFAOYSA-N
CSID:10883729, http://www.chemspider.com/Chemical-Structure.10883729.html (accessed 19:43, May 21, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.81 (Adapted Stein & Brown method) Melting Pt (deg C): 289.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-015 (Modified Grain method) Subcooled liquid VP: 1.45E-012 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): 0.238 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8863 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.287E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -13.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.436 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5509 Biowin2 (Non-Linear Model) : 0.4069 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5368 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1989 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1102 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2233 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): 1.93E-010 Pa (1.45E-012 mm Hg) Log Koa (Koawin est ): 17.436 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+004 Octanol/air (Koa) model: 6.7E+004 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 = 110.9602 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.157 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 : 1.22E+004 Log Koc: 4.086 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.148E-001 L/mol-sec Kb Half-Life at pH 8: 15.584 days Kb Half-Life at pH 7: 155.841 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.641 (BCF = 437.8) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 1.96E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.437E+011 hours (2.682E+010 days) Half-Life from Model Lake : 7.022E+012 hours (2.926E+011 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 0.00342 2.31 1000 Water 4.08 4.32e+003 1000 Soil 91.7 8.64e+003 1000 Sediment 4.19 3.89e+004 0 Persistence Time: 7.52e+003 hr
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