Try beta.chemspider
N-(2-Chlorobenzyl)-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydro-3(4H)-quinazolinyl]acetamide
Cc1cc(n(n1)c2nc3c(c(=O)n2CC(=O)NCc4ccccc4Cl)CCCC3)C
InChI=1S/C22H24ClN5O2/c1-14-11-15(2)28(26-14)22-25-19-10-6-4-8-17(19)21(30)27(22)13-20(29)24-12-16-7-3-5-9-18(16)23/h3,5,7,9,11H,4,6,8,10,12-13H2,1-2H3,(H,24,29)
DLMHCJLHXNKWGI-UHFFFAOYSA-N
CSID:18421989, http://www.chemspider.com/Chemical-Structure.18421989.html (accessed 18:33, Apr 25, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.12 (Adapted Stein & Brown method) Melting Pt (deg C): 277.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-014 (Modified Grain method) Subcooled liquid VP: 7.37E-012 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): 0.2636 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.039 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.594E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -13.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.649 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8920 Biowin2 (Non-Linear Model) : 0.8149 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7932 (months ) Biowin4 (Primary Survey Model) : 3.3417 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0989 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3840 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): 9.83E-010 Pa (7.37E-012 mm Hg) Log Koa (Koawin est ): 17.649 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.05E+003 Octanol/air (Koa) model: 1.09E+005 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 = 255.6972 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.502 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 2.183E+005 Log Koc: 5.339 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 = 2.820 (BCF = 660.3) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 2.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.923E+011 hours (2.468E+010 days) Half-Life from Model Lake : 6.462E+012 hours (2.692E+011 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 0.0019 0.791 1000 Water 7.89 1.44e+003 1000 Soil 82.9 2.88e+003 1000 Sediment 9.16 1.3e+004 0 Persistence Time: 2.94e+003 hr
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