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N,N-Dimethyl-N'-[2-(3-pyridinyl)-4-quinazolinyl]-1,4-benzenediamine
CN(C)c1ccc(cc1)Nc2c3ccccc3nc(n2)c4cccnc4
InChI=1S/C21H19N5/c1-26(2)17-11-9-16(10-12-17)23-21-18-7-3-4-8-19(18)24-20(25-21)15-6-5-13-22-14-15/h3-14H,1-2H3,(H,23,24,25)
YNCYFOSCYNTRPV-UHFFFAOYSA-N
CSID:697398, http://www.chemspider.com/Chemical-Structure.697398.html (accessed 15:08, Jun 16, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.27 (Adapted Stein & Brown method) Melting Pt (deg C): 218.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-010 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 1.891 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.88E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.756E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -14.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.620 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0086 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8408 (months ) Biowin4 (Primary Survey Model) : 2.9400 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4802 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1798 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): 1.79E-006 Pa (1.34E-008 mm Hg) Log Koa (Koawin est ): 18.620 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68 Octanol/air (Koa) model: 1.02E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 227.2542 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.565 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.441E+005 Log Koc: 5.388 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 = 2.516 (BCF = 328.3) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 8.88E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.218E+013 hours (5.076E+011 days) Half-Life from Model Lake : 1.329E+014 hours (5.538E+012 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 3.91e-008 1.13 1000 Water 8.25 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.82 1.3e+004 0 Persistence Time: 2.97e+003 hr
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