Try beta.chemspider
{3-[(6-Chloro-4-phenyl-2-quinazolinyl)amino]phenyl}(4-morpholinyl)methanone
c1ccc(cc1)c2c3cc(ccc3nc(n2)Nc4cccc(c4)C(=O)N5CCOCC5)Cl
InChI=1S/C25H21ClN4O2/c26-19-9-10-22-21(16-19)23(17-5-2-1-3-6-17)29-25(28-22)27-20-8-4-7-18(15-20)24(31)30-11-13-32-14-12-30/h1-10,15-16H,11-14H2,(H,27,28,29)
MCOLIKSTOIANPJ-UHFFFAOYSA-N
CSID:950687, http://www.chemspider.com/Chemical-Structure.950687.html (accessed 06:08, Jul 9, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.98 (Adapted Stein & Brown method) Melting Pt (deg C): 271.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-014 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 0.5823 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21922 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.795E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -14.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.237 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1104 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8335 (months ) Biowin4 (Primary Survey Model) : 3.1327 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4574 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0762 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): 1.93E-009 Pa (1.45E-011 mm Hg) Log Koa (Koawin est ): 18.237 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+003 Octanol/air (Koa) model: 4.24E+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 = 130.0105 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.987 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 : 3.166E+004 Log Koc: 4.501 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 = 2.402 (BCF = 252.2) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 1.52E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.125E+012 hours (3.385E+011 days) Half-Life from Model Lake : 8.863E+013 hours (3.693E+012 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 8.26e-005 1.97 1000 Water 8.46 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.73 1.3e+004 0 Persistence Time: 2.93e+003 hr
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