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N-Benzyl-6-chloro-4-phenyl-2-quinazolinamine
c1ccc(cc1)CNc2nc3ccc(cc3c(n2)c4ccccc4)Cl
InChI=1S/C21H16ClN3/c22-17-11-12-19-18(13-17)20(16-9-5-2-6-10-16)25-21(24-19)23-14-15-7-3-1-4-8-15/h1-13H,14H2,(H,23,24,25)
JAJQZEJUVVSQHK-UHFFFAOYSA-N
CSID:682818, http://www.chemspider.com/Chemical-Structure.682818.html (accessed 06:38, 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) = 5.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.65 (Adapted Stein & Brown method) Melting Pt (deg C): 213.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-010 (Modified Grain method) Subcooled liquid VP: 2.35E-008 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): 0.1545 log Kow used: 5.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022577 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.774E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.42 (KowWin est) Log Kaw used: -6.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.252 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4229 Biowin2 (Non-Linear Model) : 0.0974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1374 (months ) Biowin4 (Primary Survey Model) : 3.0848 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4171 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6556 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): 3.13E-006 Pa (2.35E-008 mm Hg) Log Koa (Koawin est ): 12.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.957 Octanol/air (Koa) model: 0.439 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.7896 E-12 cm3/molecule-sec Half-Life = 0.491 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.890 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.176E+006 Log Koc: 6.070 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 = 3.473 (BCF = 2971) log Kow used: 5.42 (estimated) Volatilization from Water: Henry LC: 3.6E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.024E+005 hours (1.26E+004 days) Half-Life from Model Lake : 3.3E+006 hours (1.375E+005 days) Removal In Wastewater Treatment: Total removal: 87.19 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.45 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 0.0914 11.8 1000 Water 5.21 1.44e+003 1000 Soil 56.5 2.88e+003 1000 Sediment 38.2 1.3e+004 0 Persistence Time: 3.29e+003 hr
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