Try beta.chemspider
Ethyl 1-{[4-ethyl-4-(4-fluorophenyl)-2,5-dioxo-1-imidazolidinyl]acetyl}-4-piperidinecarboxylate
CCC1(C(=O)N(C(=O)N1)CC(=O)N2CCC(CC2)C(=O)OCC)c3ccc(cc3)F
InChI=1S/C21H26FN3O5/c1-3-21(15-5-7-16(22)8-6-15)19(28)25(20(29)23-21)13-17(26)24-11-9-14(10-12-24)18(27)30-4-2/h5-8,14H,3-4,9-13H2,1-2H3,(H,23,29)
HQJWITHOTPUOTI-UHFFFAOYSA-N
CSID:11164971, http://www.chemspider.com/Chemical-Structure.11164971.html (accessed 12:46, Jun 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.58 (Adapted Stein & Brown method) Melting Pt (deg C): 267.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.56E-014 (Modified Grain method) Subcooled liquid VP: 2.56E-011 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): 15.43 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4117 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.989E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -14.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0617 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7392 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5370 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2929 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7977 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): 3.41E-009 Pa (2.56E-011 mm Hg) Log Koa (Koawin est ): 17.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 879 Octanol/air (Koa) model: 7.83E+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 = 41.4300 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.098 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 : 7692 Log Koc: 3.886 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 = 1.263 (BCF = 18.31) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 2.72E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.408E+013 hours (1.837E+012 days) Half-Life from Model Lake : 4.809E+014 hours (2.004E+013 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 4.9e-006 6.2 1000 Water 11.5 4.32e+003 1000 Soil 88.4 8.64e+003 1000 Sediment 0.115 3.89e+004 0 Persistence Time: 4.9e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight