Try beta.chemspider
3-[3-(2-Oxo-1-pyrrolidinyl)propyl]-5-propyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl butyrate
CCCc1nc2c(c(cn2CCCN3CCCC3=O)OC(=O)CCC)c4n1c5ccccc5n4
InChI=1S/C26H31N5O3/c1-3-9-21-28-25-24(26-27-18-11-5-6-12-19(18)31(21)26)20(34-23(33)10-4-2)17-30(25)16-8-15-29-14-7-13-22(29)32/h5-6,11-12,17H,3-4,7-10,13-16H2,1-2H3
YZGMLKPTCFTXNF-UHFFFAOYSA-N
CSID:4045039, http://www.chemspider.com/Chemical-Structure.4045039.html (accessed 13:10, May 4, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.77 (Adapted Stein & Brown method) Melting Pt (deg C): 302.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-016 (Modified Grain method) Subcooled liquid VP: 2.61E-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): 0.01002 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.169 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.97E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.249E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -17.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.060 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3095 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3910 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8454 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1512 Biowin6 (MITI Non-Linear Model): 0.0249 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5221 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): 3.48E-011 Pa (2.61E-013 mm Hg) Log Koa (Koawin est ): 22.060 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.62E+004 Octanol/air (Koa) model: 2.82E+009 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 = 75.2449 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.706 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 : 1.418E+005 Log Koc: 5.152 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.772E-001 L/mol-sec Kb Half-Life at pH 8: 11.846 days Kb Half-Life at pH 7: 118.463 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.897 (BCF = 78.87) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 9.97E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.262E+016 hours (5.257E+014 days) Half-Life from Model Lake : 1.376E+017 hours (5.735E+015 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 1.21e-006 3.41 1000 Water 3.38 4.32e+003 1000 Soil 88.9 8.64e+003 1000 Sediment 7.73 3.89e+004 0 Persistence Time: 8.81e+003 hr
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