2-[2-(4-{[(3-Methyl-1-oxo-1,2-dihydrobenzo[f]quinazolin-9-yl)methyl]amino}phenyl)-2-oxoethyl]pentanedioic acid
Cc1[nH]c(=O)c2c(n1)ccc3c2cc(cc3)CNc4ccc(cc4)C(=O)CC(CCC(=O)O)C(=O)O
InChI=1S/C27H25N3O6/c1-15-29-22-10-6-17-3-2-16(12-21(17)25(22)26(34)30-15)14-28-20-8-4-18(5-9-20)23(31)13-19(27(35)36)7-11-24(32)33/h2-6,8-10,12,19,28H,7,11,13-14H2,1H3,(H,32,33)(H,35,36)(H,29,30,34)
HNZJLHRNZCZUCM-UHFFFAOYSA-N
CSID:11468376, http://www.chemspider.com/Chemical-Structure.11468376.html (accessed 05:12, Dec 6, 2023)
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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 846.39 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-021 (Modified Grain method) Subcooled liquid VP: 1.73E-017 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): 1.372 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4744 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.99E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.580E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -25.544 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6441 Biowin2 (Non-Linear Model) : 0.0914 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6394 (weeks-months) Biowin4 (Primary Survey Model) : 3.9903 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1730 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0616 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): 2.31E-015 Pa (1.73E-017 mm Hg) Log Koa (Koawin est ): 28.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E+009 Octanol/air (Koa) model: 1.64E+016 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 = 83.7550 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.532 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 : 3.531E+004 Log Koc: 4.548 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: 3.28 (estimated) Volatilization from Water: Henry LC: 6.99E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.849E+024 hours (7.706E+022 days) Half-Life from Model Lake : 2.018E+025 hours (8.406E+023 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 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 8.56e-010 3.06 1000 Water 12 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.519 8.1e+003 0 Persistence Time: 1.82e+003 hr
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