Try beta.chemspider
11-(3,5-Dimethylphenyl)-2-ethyl-3-(2-phenylethyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
CCc1nc2c(c3c(n2c4cc(cc(c4)C)C)nc5ccccc5n3)c(=O)n1CCc6ccccc6
InChI=1S/C30H27N5O/c1-4-25-33-28-26(30(36)34(25)15-14-21-10-6-5-7-11-21)27-29(32-24-13-9-8-12-23(24)31-27)35(28)22-17-19(2)16-20(3)18-22/h5-13,16-18H,4,14-15H2,1-3H3
ARWHZKZCLPMWLV-UHFFFAOYSA-N
CSID:1476759, http://www.chemspider.com/Chemical-Structure.1476759.html (accessed 13:59, May 11, 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) = 6.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 695.53 (Adapted Stein & Brown method) Melting Pt (deg C): 303.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-016 (Modified Grain method) Subcooled liquid VP: 2.2E-013 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): 0.0001504 log Kow used: 6.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0058186 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.919E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.72 (KowWin est) Log Kaw used: -18.623 (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) : 1.0243 Biowin2 (Non-Linear Model) : 0.9245 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8959 (months ) Biowin4 (Primary Survey Model) : 3.1692 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3451 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5517 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): 2.93E-011 Pa (2.2E-013 mm Hg) Log Koa (Koawin est ): 25.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E+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 = 70.9821 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.808 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 : 3.392E+007 Log Koc: 7.530 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 = 4.472 (BCF = 2.967e+004) log Kow used: 6.72 (estimated) Volatilization from Water: Henry LC: 5.83E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.185E+017 hours (9.106E+015 days) Half-Life from Model Lake : 2.384E+018 hours (9.934E+016 days) Removal In Wastewater Treatment: Total removal: 93.67 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 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 1.25e-007 3.62 1000 Water 1.42 1.44e+003 1000 Soil 43.9 2.88e+003 1000 Sediment 54.7 1.3e+004 0 Persistence Time: 5.99e+003 hr
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