Try beta.chemspider
11-(4-Butylphenyl)-2-methyl-3-(4-methylbenzyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
CCCCc1ccc(cc1)n2c3c(c4c2nc5ccccc5n4)c(=O)n(c(n3)C)Cc6ccc(cc6)C
InChI=1S/C31H29N5O/c1-4-5-8-22-15-17-24(18-16-22)36-29-27(28-30(36)34-26-10-7-6-9-25(26)33-28)31(37)35(21(3)32-29)19-23-13-11-20(2)12-14-23/h6-7,9-18H,4-5,8,19H2,1-3H3
CBTFBJOQKLFOJE-UHFFFAOYSA-N
CSID:1452983, http://www.chemspider.com/Chemical-Structure.1452983.html (accessed 16:02, May 23, 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) = 7.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 707.13 (Adapted Stein & Brown method) Melting Pt (deg C): 309.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.97E-017 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 4.659e-005 log Kow used: 7.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0017397 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.74E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.598E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.21 (KowWin est) Log Kaw used: -18.500 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.710 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9433 Biowin2 (Non-Linear Model) : 0.8549 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2160 (months ) Biowin4 (Primary Survey Model) : 3.4817 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4835 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8027 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): 1.43E-011 Pa (1.07E-013 mm Hg) Log Koa (Koawin est ): 25.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+005 Octanol/air (Koa) model: 1.26E+013 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 = 53.9435 E-12 cm3/molecule-sec Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.379 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 : 6.256E+007 Log Koc: 7.796 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.524 (BCF = 3.346e+004) log Kow used: 7.21 (estimated) Volatilization from Water: Henry LC: 7.74E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.67E+017 hours (6.96E+015 days) Half-Life from Model Lake : 1.822E+018 hours (7.593E+016 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 3.41e-007 4.76 1000 Water 1.24 1.44e+003 1000 Soil 42.7 2.88e+003 1000 Sediment 56.1 1.3e+004 0 Persistence Time: 6.16e+003 hr
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