Try beta.chemspider
Methyl 4-chloro-3-{[4-(4-morpholinylmethyl)benzoyl]amino}benzoate
COC(=O)c1ccc(c(c1)NC(=O)c2ccc(cc2)CN3CCOCC3)Cl
InChI=1S/C20H21ClN2O4/c1-26-20(25)16-6-7-17(21)18(12-16)22-19(24)15-4-2-14(3-5-15)13-23-8-10-27-11-9-23/h2-7,12H,8-11,13H2,1H3,(H,22,24)
SMGWCVYQXPROOK-UHFFFAOYSA-N
CSID:1653294, http://www.chemspider.com/Chemical-Structure.1653294.html (accessed 16:55, May 23, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.40 (Adapted Stein & Brown method) Melting Pt (deg C): 231.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-011 (Modified Grain method) Subcooled liquid VP: 2.42E-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): 33.42 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 345.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.205E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -15.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2117 Biowin2 (Non-Linear Model) : 0.0320 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9558 (months ) Biowin4 (Primary Survey Model) : 3.2580 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0296 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5293 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): 3.23E-007 Pa (2.42E-009 mm Hg) Log Koa (Koawin est ): 17.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.3 Octanol/air (Koa) model: 6.58E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.9413 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.828 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 442.9 Log Koc: 2.646 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.697E-001 L/mol-sec Kb Half-Life at pH 8: 21.701 days Kb Half-Life at pH 7: 217.011 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.131 (BCF = 13.52) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 2.19E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.272E+013 hours (2.197E+012 days) Half-Life from Model Lake : 5.751E+014 hours (2.396E+013 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 7.43e-008 1.66 1000 Water 16.2 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 0.112 1.3e+004 0 Persistence Time: 2.26e+003 hr
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