Try beta.chemspider
2-[4-(2-Furoyl)-1-piperazinyl]-7-(2-furyl)-4-methyl-7,8-dihydro-5(6H)-quinazolinone
Cc1c2c(nc(n1)N3CCN(CC3)C(=O)c4ccco4)CC(CC2=O)c5ccco5
InChI=1S/C22H22N4O4/c1-14-20-16(12-15(13-17(20)27)18-4-2-10-29-18)24-22(23-14)26-8-6-25(7-9-26)21(28)19-5-3-11-30-19/h2-5,10-11,15H,6-9,12-13H2,1H3
PUXLBDJEKFGDNT-UHFFFAOYSA-N
CSID:4058268, http://www.chemspider.com/Chemical-Structure.4058268.html (accessed 16:19, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.92 (Adapted Stein & Brown method) Melting Pt (deg C): 237.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.82E-012 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 19.34 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 256.11 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.609E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -13.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7298 Biowin2 (Non-Linear Model) : 0.2658 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7449 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9510 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2135 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9461 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): 1.53E-007 Pa (1.15E-009 mm Hg) Log Koa (Koawin est ): 15.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.6 Octanol/air (Koa) model: 1.39E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 257.2410 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.937 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4995 Log Koc: 3.699 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 = 0.407 (BCF = 2.554) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 1.46E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.085E+011 hours (3.369E+010 days) Half-Life from Model Lake : 8.82E+012 hours (3.675E+011 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 5.03e-006 0.998 1000 Water 11.8 4.32e+003 1000 Soil 88.1 8.64e+003 1000 Sediment 0.113 3.89e+004 0 Persistence Time: 4.82e+003 hr
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