Try beta.chemspider
Ethyl 4-(3-{[1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidinyl]amino}-2,5-dioxo-1-pyrrolidinyl)benzoate
CCOC(=O)c1ccc(cc1)N2C(=O)CC(C2=O)NC3CCN(CC3)c4nc(cc(n4)C)C
InChI=1S/C24H29N5O4/c1-4-33-23(32)17-5-7-19(8-6-17)29-21(30)14-20(22(29)31)27-18-9-11-28(12-10-18)24-25-15(2)13-16(3)26-24/h5-8,13,18,20,27H,4,9-12,14H2,1-3H3
HDCQKNAFXGODBQ-UHFFFAOYSA-N
CSID:4461101, http://www.chemspider.com/Chemical-Structure.4461101.html (accessed 01:05, Jul 6, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.88 (Adapted Stein & Brown method) Melting Pt (deg C): 287.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-015 (Modified Grain method) Subcooled liquid VP: 1.96E-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): 14.92 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75.707 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.637E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -12.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7647 Biowin2 (Non-Linear Model) : 0.6721 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9615 (months ) Biowin4 (Primary Survey Model) : 3.0435 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0416 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6851 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): 2.61E-010 Pa (1.96E-012 mm Hg) Log Koa (Koawin est ): 14.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+004 Octanol/air (Koa) model: 91 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 = 273.7774 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.129 Min 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 : 7608 Log Koc: 3.881 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.327E-001 L/mol-sec Kb Half-Life at pH 8: 60.434 days Kb Half-Life at pH 7: 1.655 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.094 (BCF = 12.42) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 1.41E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.823E+010 hours (3.676E+009 days) Half-Life from Model Lake : 9.626E+011 hours (4.011E+010 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 0.0235 0.938 1000 Water 21.1 1.44e+003 1000 Soil 78.7 2.88e+003 1000 Sediment 0.134 1.3e+004 0 Persistence Time: 1.47e+003 hr
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