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11-(3-Chloro-4-methoxyphenyl)-3-(3-methylbutyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
CC(C)CCn1cnc2c(c1=O)c3c(n2c4ccc(c(c4)Cl)OC)nc5ccccc5n3
InChI=1S/C24H22ClN5O2/c1-14(2)10-11-29-13-26-22-20(24(29)31)21-23(28-18-7-5-4-6-17(18)27-21)30(22)15-8-9-19(32-3)16(25)12-15/h4-9,12-14H,10-11H2,1-3H3
JFHUWQMAKVPZEE-UHFFFAOYSA-N
CSID:3852408, http://www.chemspider.com/Chemical-Structure.3852408.html (accessed 00:03, May 21, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.13 (Adapted Stein & Brown method) Melting Pt (deg C): 263.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-013 (Modified Grain method) Subcooled liquid VP: 4.26E-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): 0.1077 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0042 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.691E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -13.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.683 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4887 Biowin2 (Non-Linear Model) : 0.0659 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6356 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0307 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2579 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0120 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): 5.68E-009 Pa (4.26E-011 mm Hg) Log Koa (Koawin est ): 18.683 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 528 Octanol/air (Koa) model: 1.18E+006 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 = 57.4749 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.233 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 : 1.273E+005 Log Koc: 5.105 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 = 3.046 (BCF = 1110) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 3.68E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.367E+012 hours (1.403E+011 days) Half-Life from Model Lake : 3.673E+013 hours (1.531E+012 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 2.07e-005 3.33 1000 Water 3.13 4.32e+003 1000 Soil 85.8 8.64e+003 1000 Sediment 11.1 3.89e+004 0 Persistence Time: 9.15e+003 hr
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