2-[2-Amino-1-(5-chloro-2-methylphenyl)-4-oxo-4,5-dihydro-1H-pyrrol-3-yl]-4(1H)-quinazolinone
Cc1ccc(cc1N2CC(=O)C(=C2N)c3[nH]c4ccccc4c(=O)n3)Cl
InChI=1S/C19H15ClN4O2/c1-10-6-7-11(20)8-14(10)24-9-15(25)16(17(24)21)18-22-13-5-3-2-4-12(13)19(26)23-18/h2-8H,9,21H2,1H3,(H,22,23,26)
IDWGJQBZLGWZFD-UHFFFAOYSA-N
CSID:998469, http://www.chemspider.com/Chemical-Structure.998469.html (accessed 10:30, Mar 28, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.75 (Adapted Stein & Brown method) Melting Pt (deg C): 274.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-014 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 9.911 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 470.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.496E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -14.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1668 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7193 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7093 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3457 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2933 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): 1.45E-009 Pa (1.09E-011 mm Hg) Log Koa (Koawin est ): 17.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E+003 Octanol/air (Koa) model: 4.66E+004 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 = 110.5393 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.161 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 5.285E+004 Log Koc: 4.723 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 = 1.729 (BCF = 53.58) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 1.82E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.161E+012 hours (2.567E+011 days) Half-Life from Model Lake : 6.721E+013 hours (2.801E+012 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 5.69e-005 2.29 1000 Water 6.01 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 0.25 3.89e+004 0 Persistence Time: 6.89e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight