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6,8-Dibromo-2-{[4-(cyclopropylcarbonyl)-1-piperazinyl]methyl}-4(1H)-quinazolinone
c1c(cc(c2c1c(=O)[nH]c(n2)CN3CCN(CC3)C(=O)C4CC4)Br)Br
InChI=1S/C17H18Br2N4O2/c18-11-7-12-15(13(19)8-11)20-14(21-16(12)24)9-22-3-5-23(6-4-22)17(25)10-1-2-10/h7-8,10H,1-6,9H2,(H,20,21,24)
SAQBGYFOTRNWAA-UHFFFAOYSA-N
CSID:11126938, http://www.chemspider.com/Chemical-Structure.11126938.html (accessed 16:10, May 13, 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) = 0.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.71 (Adapted Stein & Brown method) Melting Pt (deg C): 276.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-014 (Modified Grain method) Subcooled liquid VP: 7.56E-012 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): 234.5 log Kow used: 0.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7797e+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 : 2.35E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.331E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.78 (KowWin est) Log Kaw used: -16.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5176 Biowin2 (Non-Linear Model) : 0.0203 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5227 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9838 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0090 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2200 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): 1.01E-009 Pa (7.56E-012 mm Hg) Log Koa (Koawin est ): 16.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.98E+003 Octanol/air (Koa) model: 1.54E+004 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 = 128.1956 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.001 Hrs 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 : 3.665E+004 Log Koc: 4.564 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 = 0.500 (BCF = 3.162) log Kow used: 0.78 (estimated) Volatilization from Water: Henry LC: 2.35E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.408E+014 hours (2.253E+013 days) Half-Life from Model Lake : 5.9E+015 hours (2.458E+014 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 4.55e-006 2 1000 Water 49.6 4.32e+003 1000 Soil 50.3 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 1.62e+003 hr
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