Try beta.chemspider
Ethyl 1-[2-({3-[ethyl(phenyl)amino]propyl}amino)-3,4-dioxo-1-cyclobuten-1-yl]-4-piperidinecarboxylate
CCN(CCCNc1c(c(=O)c1=O)N2CCC(CC2)C(=O)OCC)c3ccccc3
InChI=1S/C23H31N3O4/c1-3-25(18-9-6-5-7-10-18)14-8-13-24-19-20(22(28)21(19)27)26-15-11-17(12-16-26)23(29)30-4-2/h5-7,9-10,17,24H,3-4,8,11-16H2,1-2H3
HNRIKSOYAMYABL-UHFFFAOYSA-N
CSID:2488892, http://www.chemspider.com/Chemical-Structure.2488892.html (accessed 03:56, Apr 30, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.03 (Adapted Stein & Brown method) Melting Pt (deg C): 228.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-011 (Modified Grain method) Subcooled liquid VP: 3.97E-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): 34.48 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4879.8 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 : 3.76E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.134E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -14.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5963 Biowin2 (Non-Linear Model) : 0.4205 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9624 (months ) Biowin4 (Primary Survey Model) : 2.9523 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0696 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6932 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): 5.29E-007 Pa (3.97E-009 mm Hg) Log Koa (Koawin est ): 18.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.67 Octanol/air (Koa) model: 3.66E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 338.8060 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.730 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1026 Log Koc: 3.011 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 = 1.890 (BCF = 77.62) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 3.76E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.166E+013 hours (1.319E+012 days) Half-Life from Model Lake : 3.454E+014 hours (1.439E+013 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 6.2e-008 0.754 1000 Water 9.49 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.574 1.3e+004 0 Persistence Time: 2.8e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight