Try beta.chemspider
Ethyl 4-{[4-({[4-(ethoxycarbonyl)-1-piperidinyl]carbonyl}amino)phenyl]carbamoyl}-1-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)C(=O)Nc2ccc(cc2)NC(=O)C3CCN(CC3)C(=O)OCC
InChI=1S/C24H34N4O6/c1-3-33-22(30)18-11-13-27(14-12-18)23(31)26-20-7-5-19(6-8-20)25-21(29)17-9-15-28(16-10-17)24(32)34-4-2/h5-8,17-18H,3-4,9-16H2,1-2H3,(H,25,29)(H,26,31)
OEHNVORUFUXTEJ-UHFFFAOYSA-N
CSID:2491343, http://www.chemspider.com/Chemical-Structure.2491343.html (accessed 13:10, May 10, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.17 (Adapted Stein & Brown method) Melting Pt (deg C): 280.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.22E-015 (Modified Grain method) Subcooled liquid VP: 4.8E-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): 2.251 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5976 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.003E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -21.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9855 Biowin2 (Non-Linear Model) : 0.9829 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1897 (months ) Biowin4 (Primary Survey Model) : 3.7911 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0424 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9300 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): 6.4E-010 Pa (4.8E-012 mm Hg) Log Koa (Koawin est ): 24.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.69E+003 Octanol/air (Koa) model: 6.14E+011 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 = 73.8780 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.737 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 : 1.012E+004 Log Koc: 4.005 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec Kb Half-Life at pH 8: 12.575 years Kb Half-Life at pH 7: 125.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.703 (BCF = 50.46) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 1.29E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.887E+019 hours (4.12E+018 days) Half-Life from Model Lake : 1.079E+021 hours (4.494E+019 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 2.4e-011 3.48 1000 Water 10.2 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.341 1.3e+004 0 Persistence Time: 2.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight