Try beta.chemspider
3-(4-Methylbenzyl)-11-octyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
CCCCCCCCn1c2c(c3c1nc4ccccc4n3)c(=O)n(cn2)Cc5ccc(cc5)C
InChI=1S/C28H31N5O/c1-3-4-5-6-7-10-17-33-26-24(25-27(33)31-23-12-9-8-11-22(23)30-25)28(34)32(19-29-26)18-21-15-13-20(2)14-16-21/h8-9,11-16,19H,3-7,10,17-18H2,1-2H3
PNVQIHRQXNRPTB-UHFFFAOYSA-N
CSID:3059943, http://www.chemspider.com/Chemical-Structure.3059943.html (accessed 19:57, May 10, 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) = 6.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.75 (Adapted Stein & Brown method) Melting Pt (deg C): 283.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.43E-015 (Modified Grain method) Subcooled liquid VP: 3.22E-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): 0.0005041 log Kow used: 6.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021318 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.63E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.245E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.25 (KowWin est) Log Kaw used: -14.405 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9049 Biowin2 (Non-Linear Model) : 0.8429 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3661 (weeks-months) Biowin4 (Primary Survey Model) : 3.5993 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1004 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0503 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): 4.29E-010 Pa (3.22E-012 mm Hg) Log Koa (Koawin est ): 20.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.99E+003 Octanol/air (Koa) model: 1.11E+008 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 = 63.2555 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.029 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 : 1.159E+007 Log Koc: 7.064 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 = 2.613 (BCF = 410.2) log Kow used: 6.25 (estimated) Volatilization from Water: Henry LC: 9.63E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.295E+013 hours (5.395E+011 days) Half-Life from Model Lake : 1.413E+014 hours (5.886E+012 days) Removal In Wastewater Treatment: Total removal: 92.97 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.20 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 0.000204 4.06 1000 Water 2.61 900 1000 Soil 45.3 1.8e+003 1000 Sediment 52.1 8.1e+003 0 Persistence Time: 3.62e+003 hr
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