Try beta.chemspider
Methyl 4-(3-heptyl-4-oxo-3,4-dihydro-11H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11-yl)benzoate
CCCCCCCn1cnc2c(c1=O)c3c(n2c4ccc(cc4)C(=O)OC)nc5ccccc5n3
InChI=1S/C27H27N5O3/c1-3-4-5-6-9-16-31-17-28-24-22(26(31)33)23-25(30-21-11-8-7-10-20(21)29-23)32(24)19-14-12-18(13-15-19)27(34)35-2/h7-8,10-15,17H,3-6,9,16H2,1-2H3
HAUADFOBXSRASD-UHFFFAOYSA-N
CSID:1504142, http://www.chemspider.com/Chemical-Structure.1504142.html (accessed 22:40, Jun 3, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.36 (Adapted Stein & Brown method) Melting Pt (deg C): 293.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.82E-016 (Modified Grain method) Subcooled liquid VP: 8.59E-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): 0.01118 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3133 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.94E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.874E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -19.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.997 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0168 Biowin2 (Non-Linear Model) : 0.9930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5459 (weeks-months) Biowin4 (Primary Survey Model) : 3.8738 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1611 Biowin6 (MITI Non-Linear Model): 0.0141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6049 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): 1.15E-010 Pa (8.59E-013 mm Hg) Log Koa (Koawin est ): 23.997 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.62E+004 Octanol/air (Koa) model: 2.44E+011 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 = 56.5427 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.270 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 : 1.006E+006 Log Koc: 6.003 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.809E-002 L/mol-sec Kb Half-Life at pH 8: 210.612 days Kb Half-Life at pH 7: 5.766 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.808 (BCF = 643.2) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 8.94E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.419E+018 hours (5.913E+016 days) Half-Life from Model Lake : 1.548E+019 hours (6.451E+017 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 1.37e-008 4.54 1000 Water 9.84 900 1000 Soil 81.7 1.8e+003 1000 Sediment 8.46 8.1e+003 0 Persistence Time: 2.01e+003 hr
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