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N-Benzyl-2-(4-chlorobenzyl)-4-quinazolinamine
c1ccc(cc1)CNc2c3ccccc3nc(n2)Cc4ccc(cc4)Cl
InChI=1S/C22H18ClN3/c23-18-12-10-16(11-13-18)14-21-25-20-9-5-4-8-19(20)22(26-21)24-15-17-6-2-1-3-7-17/h1-13H,14-15H2,(H,24,25,26)
BXLORPNSOJMBMB-UHFFFAOYSA-N
CSID:2047476, http://www.chemspider.com/Chemical-Structure.2047476.html (accessed 21:23, Jul 10, 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) = 6.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.17 (Adapted Stein & Brown method) Melting Pt (deg C): 212.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-010 (Modified Grain method) Subcooled liquid VP: 2.72E-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): 0.03584 log Kow used: 6.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19862 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.620E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.06 (KowWin est) Log Kaw used: -10.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3428 Biowin2 (Non-Linear Model) : 0.0254 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0095 (months ) Biowin4 (Primary Survey Model) : 2.9912 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5145 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9955 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): 3.63E-006 Pa (2.72E-008 mm Hg) Log Koa (Koawin est ): 16.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.827 Octanol/air (Koa) model: 5.85E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.9698 E-12 cm3/molecule-sec Half-Life = 0.289 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.472 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.125E+006 Log Koc: 6.327 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 = 3.969 (BCF = 9304) log Kow used: 6.06 (estimated) Volatilization from Water: Henry LC: 1.18E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.412E+008 hours (3.922E+007 days) Half-Life from Model Lake : 1.027E+010 hours (4.278E+008 days) Removal In Wastewater Treatment: Total removal: 92.39 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.62 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 0.000141 6.94 1000 Water 2.26 1.44e+003 1000 Soil 49.4 2.88e+003 1000 Sediment 48.3 1.3e+004 0 Persistence Time: 5.32e+003 hr
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