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2-(4-Chlorophenyl)-N-(3,4-dimethylphenyl)-4-quinazolinamine
Cc1ccc(cc1C)Nc2c3ccccc3nc(n2)c4ccc(cc4)Cl
InChI=1S/C22H18ClN3/c1-14-7-12-18(13-15(14)2)24-22-19-5-3-4-6-20(19)25-21(26-22)16-8-10-17(23)11-9-16/h3-13H,1-2H3,(H,24,25,26)
OZSNCRLNDBCKEO-UHFFFAOYSA-N
CSID:1289191, http://www.chemspider.com/Chemical-Structure.1289191.html (accessed 19:44, 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) = 6.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.24 (Adapted Stein & Brown method) Melting Pt (deg C): 219.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-010 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 0.006558 log Kow used: 6.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.055625 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.292E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.93 (KowWin est) Log Kaw used: -9.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2694 Biowin2 (Non-Linear Model) : 0.0076 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9127 (months ) Biowin4 (Primary Survey Model) : 2.9178 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3366 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6373 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): 1.6E-006 Pa (1.2E-008 mm Hg) Log Koa (Koawin est ): 16.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.87 Octanol/air (Koa) model: 1.33E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.1939 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.583 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.799E+005 Log Koc: 5.580 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 = 4.634 (BCF = 4.302e+004) log Kow used: 6.93 (estimated) Volatilization from Water: Henry LC: 3.85E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.885E+008 hours (1.202E+007 days) Half-Life from Model Lake : 3.147E+009 hours (1.311E+008 days) Removal In Wastewater Treatment: Total removal: 93.81 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.03 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 0.000861 1.17 1000 Water 1.34 1.44e+003 1000 Soil 42.3 2.88e+003 1000 Sediment 56.3 1.3e+004 0 Persistence Time: 5.94e+003 hr
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