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2-(4-Benzyl-1-piperazinyl)-7-(2-furyl)-7,8-dihydro-5(6H)-quinazolinone
c1ccc(cc1)CN2CCN(CC2)c3ncc4c(n3)CC(CC4=O)c5ccco5
InChI=1S/C23H24N4O2/c28-21-14-18(22-7-4-12-29-22)13-20-19(21)15-24-23(25-20)27-10-8-26(9-11-27)16-17-5-2-1-3-6-17/h1-7,12,15,18H,8-11,13-14,16H2
FIHTVNYBKNPVFA-UHFFFAOYSA-N
CSID:2414292, http://www.chemspider.com/Chemical-Structure.2414292.html (accessed 22:43, Jun 15, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.38 (Adapted Stein & Brown method) Melting Pt (deg C): 222.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.05E-011 (Modified Grain method) Subcooled liquid VP: 7.87E-009 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): 17.94 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 135.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.724E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -10.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.706 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3963 Biowin2 (Non-Linear Model) : 0.0115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6809 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5569 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4440 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1568 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-006 Pa (7.87E-009 mm Hg) Log Koa (Koawin est ): 14.706 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.86 Octanol/air (Koa) model: 125 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.8624 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.558 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.931E+004 Log Koc: 4.594 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 = 1.446 (BCF = 27.91) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 3.65E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.162E+009 hours (1.317E+008 days) Half-Life from Model Lake : 3.449E+010 hours (1.437E+009 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.000102 1.12 1000 Water 4.2 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.31 3.89e+004 0 Persistence Time: 7.95e+003 hr
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