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7-Methyl-2-(4-methyl-1-piperazinyl)-7,8-dihydro-5(6H)-quinazolinone
CC1Cc2c(cnc(n2)N3CCN(CC3)C)C(=O)C1
InChI=1S/C14H20N4O/c1-10-7-12-11(13(19)8-10)9-15-14(16-12)18-5-3-17(2)4-6-18/h9-10H,3-8H2,1-2H3
ZLSFFCKMKQNWPK-UHFFFAOYSA-N
CSID:12903399, http://www.chemspider.com/Chemical-Structure.12903399.html (accessed 02:37, Apr 24, 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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.82 (Adapted Stein & Brown method) Melting Pt (deg C): 158.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.25E-007 (Modified Grain method) Subcooled liquid VP: 1.94E-005 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): 9376 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7946e+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 : 7.46E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.014E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -8.516 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2746 Biowin2 (Non-Linear Model) : 0.0066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0169 (months ) Biowin4 (Primary Survey Model) : 2.8054 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0499 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6425 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): 0.00259 Pa (1.94E-005 mm Hg) Log Koa (Koawin est ): 10.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00116 Octanol/air (Koa) model: 0.00306 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0402 Mackay model : 0.0849 Octanol/air (Koa) model: 0.197 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.6783 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.055 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0626 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 73.77 Log Koc: 1.868 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 = -0.321 (BCF = 0.4778) log Kow used: 1.58 (estimated) Volatilization from Water: Henry LC: 7.46E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.266E+007 hours (5.276E+005 days) Half-Life from Model Lake : 1.381E+008 hours (5.756E+006 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.000689 2.11 1000 Water 32.9 1.44e+003 1000 Soil 67 2.88e+003 1000 Sediment 0.0886 1.3e+004 0 Persistence Time: 1.54e+003 hr
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