N-(2,4-Dimethoxyphenyl)-2-({4-oxo-3-[3-(1-piperidinyl)propyl]-3,4-dihydro-2-quinazolinyl}sulfanyl)acetamide
COc1ccc(c(c1)OC)NC(=O)CSc2nc3ccccc3c(=O)n2CCCN4CCCCC4
InChI=1S/C26H32N4O4S/c1-33-19-11-12-22(23(17-19)34-2)27-24(31)18-35-26-28-21-10-5-4-9-20(21)25(32)30(26)16-8-15-29-13-6-3-7-14-29/h4-5,9-12,17H,3,6-8,13-16,18H2,1-2H3,(H,27,31)
KDVYEWZSMOOOMR-UHFFFAOYSA-N
CSID:2213630, http://www.chemspider.com/Chemical-Structure.2213630.html (accessed 04:16, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 706.29 (Adapted Stein & Brown method) Melting Pt (deg C): 308.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.43E-017 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 1.147 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8823 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.233E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -18.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.133 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9900 Biowin2 (Non-Linear Model) : 0.9737 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6222 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4083 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1482 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3418 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): 1.51E-011 Pa (1.13E-013 mm Hg) Log Koa (Koawin est ): 22.133 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E+005 Octanol/air (Koa) model: 3.33E+009 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 = 257.4188 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.917 Min 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 : 1.028E+005 Log Koc: 5.012 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 = 1.840 (BCF = 69.16) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 3.59E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.634E+017 hours (1.514E+016 days) Half-Life from Model Lake : 3.965E+018 hours (1.652E+017 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 1.27e-007 0.997 1000 Water 5.38 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 0.336 3.89e+004 0 Persistence Time: 7.23e+003 hr
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