Try beta.chemspider
6,7-Dimethoxy-4-(1-piperazinyl)quinazoline
COc1cc2c(cc1OC)ncnc2N3CCNCC3
InChI=1S/C14H18N4O2/c1-19-12-7-10-11(8-13(12)20-2)16-9-17-14(10)18-5-3-15-4-6-18/h7-9,15H,3-6H2,1-2H3
HGQPTOFRZXUHHS-UHFFFAOYSA-N
CSID:2039243, http://www.chemspider.com/Chemical-Structure.2039243.html (accessed 16:42, Jun 14, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.40 (Adapted Stein & Brown method) Melting Pt (deg C): 172.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-007 (Modified Grain method) Subcooled liquid VP: 3.7E-006 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): 1.308e+004 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5758e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.035E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -13.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8293 Biowin2 (Non-Linear Model) : 0.9239 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2463 (months ) Biowin4 (Primary Survey Model) : 3.3615 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3393 Biowin6 (MITI Non-Linear Model): 0.0740 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6309 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): 0.000493 Pa (3.7E-006 mm Hg) Log Koa (Koawin est ): 14.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00608 Octanol/air (Koa) model: 59.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.18 Mackay model : 0.327 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 307.3953 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.053 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.254 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1265 Log Koc: 3.102 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 = 0.318 (BCF = 2.078) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 2.1E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.618E+011 hours (1.924E+010 days) Half-Life from Model Lake : 5.037E+012 hours (2.099E+011 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 2.63e-008 0.835 1000 Water 38.3 1.44e+003 1000 Soil 61.6 2.88e+003 1000 Sediment 0.0901 1.3e+004 0 Persistence Time: 1.4e+003 hr
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