Try beta.chemspider
11-(3-Fluorophenyl)-3-heptyl-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
CCCCCCCn1c(nc2c(c1=O)c3c(n2c4cccc(c4)F)nc5ccccc5n3)C
InChI=1S/C26H26FN5O/c1-3-4-5-6-9-15-31-17(2)28-24-22(26(31)33)23-25(30-21-14-8-7-13-20(21)29-23)32(24)19-12-10-11-18(27)16-19/h7-8,10-14,16H,3-6,9,15H2,1-2H3
KKRHWCUOOKZTMP-UHFFFAOYSA-N
CSID:1520632, http://www.chemspider.com/Chemical-Structure.1520632.html (accessed 07:20, May 17, 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) = 6.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.92 (Adapted Stein & Brown method) Melting Pt (deg C): 261.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-013 (Modified Grain method) Subcooled liquid VP: 5.49E-011 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): 0.004146 log Kow used: 6.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.065001 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.985E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.55 (KowWin est) Log Kaw used: -12.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1603 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8014 (months ) Biowin4 (Primary Survey Model) : 3.4078 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1851 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8910 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): 7.32E-009 Pa (5.49E-011 mm Hg) Log Koa (Koawin est ): 18.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 410 Octanol/air (Koa) model: 9.31E+005 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 = 59.6908 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.150 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 1.175E+006 Log Koc: 6.070 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 = 4.346 (BCF = 2.218e+004) log Kow used: 6.55 (estimated) Volatilization from Water: Henry LC: 2.29E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.384E+010 hours (2.244E+009 days) Half-Life from Model Lake : 5.874E+011 hours (2.447E+010 days) Removal In Wastewater Treatment: Total removal: 93.50 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.72 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 0.00147 3.24 1000 Water 1.56 1.44e+003 1000 Soil 44.2 2.88e+003 1000 Sediment 54.3 1.3e+004 0 Persistence Time: 5.79e+003 hr
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