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1-(4-Benzyl-1-piperazinyl)-2-{methyl[2-(3-pyridinyl)-4-quinazolinyl]amino}ethanone
CN(CC(=O)N1CCN(CC1)Cc2ccccc2)c3c4ccccc4nc(n3)c5cccnc5
InChI=1S/C27H28N6O/c1-31(20-25(34)33-16-14-32(15-17-33)19-21-8-3-2-4-9-21)27-23-11-5-6-12-24(23)29-26(30-27)22-10-7-13-28-18-22/h2-13,18H,14-17,19-20H2,1H3
VALDLVSBGAAWST-UHFFFAOYSA-N
CSID:10974789, http://www.chemspider.com/Chemical-Structure.10974789.html (accessed 17:26, May 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.95 (Adapted Stein & Brown method) Melting Pt (deg C): 276.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-014 (Modified Grain method) Subcooled liquid VP: 7.91E-012 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): 2.39 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 292.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.314E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -20.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.445 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3052 Biowin2 (Non-Linear Model) : 0.0066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4431 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8104 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5309 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8038 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): 1.05E-009 Pa (7.91E-012 mm Hg) Log Koa (Koawin est ): 23.445 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84E+003 Octanol/air (Koa) model: 6.84E+010 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 = 158.4665 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.810 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 : 6.94E+006 Log Koc: 6.841 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 = 1.805 (BCF = 63.88) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 1.56E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.984E+018 hours (3.327E+017 days) Half-Life from Model Lake : 8.71E+019 hours (3.629E+018 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 6.57e-011 1.62 1000 Water 5.57 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 0.303 3.89e+004 0 Persistence Time: 7.13e+003 hr
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