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2-(2,5-Dimethyl-1-phenyl-1H-pyrrol-3-yl)-2-oxoethyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate
Cc1cc(c(n1c2ccccc2)C)C(=O)COC(=O)Cn3cnc4c3c(=O)n(c(=O)n4C)C
InChI=1S/C23H23N5O5/c1-14-10-17(15(2)28(14)16-8-6-5-7-9-16)18(29)12-33-19(30)11-27-13-24-21-20(27)22(31)26(4)23(32)25(21)3/h5-10,13H,11-12H2,1-4H3
WECFTTBUEOKHJR-UHFFFAOYSA-N
CSID:3149641, http://www.chemspider.com/Chemical-Structure.3149641.html (accessed 10:11, May 1, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.74 (Adapted Stein & Brown method) Melting Pt (deg C): 307.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9E-017 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 16.88 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.9157 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.153E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -19.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9520 Biowin2 (Non-Linear Model) : 0.9611 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1959 (months ) Biowin4 (Primary Survey Model) : 3.2738 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0765 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6845 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): 1.77E-011 Pa (1.33E-013 mm Hg) Log Koa (Koawin est ): 21.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E+005 Octanol/air (Koa) model: 1.91E+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 = 172.7313 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.743 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 200.8 Log Koc: 2.303 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.349E+000 L/mol-sec Kb Half-Life at pH 8: 2.395 days Kb Half-Life at pH 7: 23.954 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.218 (BCF = 1.65) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 5.99E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.072E+018 hours (8.634E+016 days) Half-Life from Model Lake : 2.261E+019 hours (9.419E+017 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 6.02e-008 1.49 1000 Water 17.8 1.44e+003 1000 Soil 82.1 2.88e+003 1000 Sediment 0.104 1.3e+004 0 Persistence Time: 2.17e+003 hr
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