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Ethyl 4-[5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
CCOC(=O)c1ccc(cc1)n2cc3c(c2c4ccc(cc4)OC)c(=O)n(c(=O)n3C)C
InChI=1S/C24H23N3O5/c1-5-32-23(29)16-6-10-17(11-7-16)27-14-19-20(22(28)26(3)24(30)25(19)2)21(27)15-8-12-18(31-4)13-9-15/h6-14H,5H2,1-4H3
KAWLZLOWIPXTNK-UHFFFAOYSA-N
CSID:1060816, http://www.chemspider.com/Chemical-Structure.1060816.html (accessed 05:55, Jun 5, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.15 (Adapted Stein & Brown method) Melting Pt (deg C): 281.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.23E-015 (Modified Grain method) Subcooled liquid VP: 4.26E-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): 1.463 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16468 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.429E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -16.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8473 Biowin2 (Non-Linear Model) : 0.9601 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3234 (weeks-months) Biowin4 (Primary Survey Model) : 3.5284 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0866 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0348 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): 5.68E-010 Pa (4.26E-012 mm Hg) Log Koa (Koawin est ): 20.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.28E+003 Octanol/air (Koa) model: 4.58E+007 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 = 204.6065 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 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 : 4948 Log Koc: 3.694 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.597E-002 L/mol-sec Kb Half-Life at pH 8: 222.988 days Kb Half-Life at pH 7: 6.105 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.106 (BCF = 127.7) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 5.72E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.131E+015 hours (8.879E+013 days) Half-Life from Model Lake : 2.325E+016 hours (9.687E+014 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 1.77e-006 1.25 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.15 8.1e+003 0 Persistence Time: 1.85e+003 hr
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