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4-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-N-phenyl-1-piperazinecarboxamide
COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)Nc4ccccc4
InChI=1S/C21H24N6O3/c1-29-17-12-15-16(13-18(17)30-2)24-20(25-19(15)22)26-8-10-27(11-9-26)21(28)23-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,23,28)(H2,22,24,25)
LWEWMCLJACLWLE-UHFFFAOYSA-N
CSID:2322290, http://www.chemspider.com/Chemical-Structure.2322290.html (accessed 07:30, May 21, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.51 (Adapted Stein & Brown method) Melting Pt (deg C): 267.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.02E-014 (Modified Grain method) Subcooled liquid VP: 2.73E-011 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): 10.65 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.54612 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.038E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -17.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5060 Biowin2 (Non-Linear Model) : 0.3485 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8125 (months ) Biowin4 (Primary Survey Model) : 3.0212 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2178 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2496 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): 3.64E-009 Pa (2.73E-011 mm Hg) Log Koa (Koawin est ): 20.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 824 Octanol/air (Koa) model: 2.59E+007 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 = 276.1055 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.892 Min 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 : 8526 Log Koc: 3.931 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 = 1.469 (BCF = 29.48) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 1.53E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.734E+015 hours (3.222E+014 days) Half-Life from Model Lake : 8.437E+016 hours (3.515E+015 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 4.87e-008 0.93 1000 Water 11.7 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.194 1.3e+004 0 Persistence Time: 2.59e+003 hr
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