N-(11-Oxo-11,13-dihydroquinolino[2',3':3,4]pyrrolo[2,1-b]quinazolin-13-yl)acetamide
CC(=O)NC1C2=CC3=CC=CC=C3N=C2C4=NC5=CC=CC=C5C(=O)N14
InChI=1S/C20H14N4O2/c1-11(25)21-18-14-10-12-6-2-4-8-15(12)22-17(14)19-23-16-9-5-3-7-13(16)20(26)24(18)19/h2-10,18H,1H3,(H,21,25)
UXTGICMRNGSLRO-UHFFFAOYSA-N
CSID:8173049, http://www.chemspider.com/Chemical-Structure.8173049.html (accessed 14:25, Apr 18, 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) = 0.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.58 (Adapted Stein & Brown method) Melting Pt (deg C): 258.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-013 (Modified Grain method) Subcooled liquid VP: 8.03E-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): 2620 log Kow used: 0.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7637.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.07E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.869E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.49 (KowWin est) Log Kaw used: -13.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0049 Biowin2 (Non-Linear Model) : 0.9715 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3342 (weeks-months) Biowin4 (Primary Survey Model) : 3.7647 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0115 Biowin6 (MITI Non-Linear Model): 0.0144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2050 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): 1.07E-008 Pa (8.03E-011 mm Hg) Log Koa (Koawin est ): 14.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 280 Octanol/air (Koa) model: 36.6 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 = 65.4568 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.961 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 : 9.031E+004 Log Koc: 4.956 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 = 0.500 (BCF = 3.162) log Kow used: 0.49 (estimated) Volatilization from Water: Henry LC: 5.07E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.137E+012 hours (8.903E+010 days) Half-Life from Model Lake : 2.331E+013 hours (9.712E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000135 3.92 1000 Water 44.4 900 1000 Soil 55.5 1.8e+003 1000 Sediment 0.0879 8.1e+003 0 Persistence Time: 1e+003 hr
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