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11-(4-Butoxyphenyl)-3-(2-phenylethyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
CCCCOc1ccc(cc1)n2c3c(c4c2nc5ccccc5n4)c(=O)n(cn3)CCc6ccccc6
InChI=1S/C30H27N5O2/c1-2-3-19-37-23-15-13-22(14-16-23)35-28-26(27-29(35)33-25-12-8-7-11-24(25)32-27)30(36)34(20-31-28)18-17-21-9-5-4-6-10-21/h4-16,20H,2-3,17-19H2,1H3
AJNUPLPCLLTWFJ-UHFFFAOYSA-N
CSID:1499463, http://www.chemspider.com/Chemical-Structure.1499463.html (accessed 00:13, Jul 7, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.59 (Adapted Stein & Brown method) Melting Pt (deg C): 310.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-017 (Modified Grain method) Subcooled liquid VP: 9.83E-014 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): 0.001233 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018747 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.265E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -19.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1477 Biowin2 (Non-Linear Model) : 0.9946 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2504 (weeks-months) Biowin4 (Primary Survey Model) : 3.6294 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1608 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9519 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): 1.31E-011 Pa (9.83E-014 mm Hg) Log Koa (Koawin est ): 25.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.29E+005 Octanol/air (Koa) model: 5.41E+012 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 = 81.9697 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.566 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 : 1.808E+007 Log Koc: 7.257 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 = 3.556 (BCF = 3600) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 3.76E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.445E+018 hours (1.436E+017 days) Half-Life from Model Lake : 3.759E+019 hours (1.566E+018 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 4.02e-008 3.13 1000 Water 5.29 900 1000 Soil 58.9 1.8e+003 1000 Sediment 35.8 8.1e+003 0 Persistence Time: 2.79e+003 hr
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