Try beta.chemspider
11-(2-Chlorophenyl)-3-(3-ethoxypropyl)-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
CCOCCCn1c(nc2c(c1=O)c3c(n2c4ccccc4Cl)nc5ccccc5n3)C
InChI=1S/C24H22ClN5O2/c1-3-32-14-8-13-29-15(2)26-22-20(24(29)31)21-23(28-18-11-6-5-10-17(18)27-21)30(22)19-12-7-4-9-16(19)25/h4-7,9-12H,3,8,13-14H2,1-2H3
BLUFVYRKGCNIFB-UHFFFAOYSA-N
CSID:1526409, http://www.chemspider.com/Chemical-Structure.1526409.html (accessed 22:17, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.14 (Adapted Stein & Brown method) Melting Pt (deg C): 266.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.66E-014 (Modified Grain method) Subcooled liquid VP: 2.96E-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): 0.1326 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4291 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.960E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -14.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.287 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0094 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6850 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9438 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3068 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2848 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): 3.95E-009 Pa (2.96E-011 mm Hg) Log Koa (Koawin est ): 19.287 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 760 Octanol/air (Koa) model: 4.75E+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 = 57.9966 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.213 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 : 3.54E+004 Log Koc: 4.549 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 = 2.964 (BCF = 920.5) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 7.27E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.704E+013 hours (7.102E+011 days) Half-Life from Model Lake : 1.859E+014 hours (7.748E+012 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 6.13e-006 3.31 1000 Water 3.27 4.32e+003 1000 Soil 87.5 8.64e+003 1000 Sediment 9.21 3.89e+004 0 Persistence Time: 8.96e+003 hr
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