Try beta.chemspider
Methyl 4-(3-{[3-(4-carbamoyl-1-piperidinyl)propyl]amino}-2,5-dioxo-1-pyrrolidinyl)benzoate
COC(=O)c1ccc(cc1)N2C(=O)CC(C2=O)NCCCN3CCC(CC3)C(=O)N
InChI=1S/C21H28N4O5/c1-30-21(29)15-3-5-16(6-4-15)25-18(26)13-17(20(25)28)23-9-2-10-24-11-7-14(8-12-24)19(22)27/h3-6,14,17,23H,2,7-13H2,1H3,(H2,22,27)
HCUDSHFZFQXKTP-UHFFFAOYSA-N
CSID:2222958, http://www.chemspider.com/Chemical-Structure.2222958.html (accessed 10:59, May 15, 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) = -1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.31 (Adapted Stein & Brown method) Melting Pt (deg C): 294.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.07E-016 (Modified Grain method) Subcooled liquid VP: 7.17E-013 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): 1264 log Kow used: -1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 5.19E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.065E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.20 (KowWin est) Log Kaw used: -19.673 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.473 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8822 Biowin2 (Non-Linear Model) : 0.9401 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1344 (months ) Biowin4 (Primary Survey Model) : 3.4365 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1970 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3620 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): 9.56E-011 Pa (7.17E-013 mm Hg) Log Koa (Koawin est ): 18.473 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.14E+004 Octanol/air (Koa) model: 7.29E+005 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 = 226.0410 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.568 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 : 8940 Log Koc: 3.951 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.405E-001 L/mol-sec Kb Half-Life at pH 8: 57.080 days Kb Half-Life at pH 7: 1.563 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.20 (estimated) Volatilization from Water: Henry LC: 5.19E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.302E+018 hours (9.593E+016 days) Half-Life from Model Lake : 2.511E+019 hours (1.046E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.65e-008 1.14 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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