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2-(Aminomethyl)-3-(4-fluorophenyl)-4(3H)-quinazolinone
c1ccc2c(c1)c(=O)n(c(n2)CN)c3ccc(cc3)F
InChI=1S/C15H12FN3O/c16-10-5-7-11(8-6-10)19-14(9-17)18-13-4-2-1-3-12(13)15(19)20/h1-8H,9,17H2
NPIUMOLIURAEKQ-UHFFFAOYSA-N
CSID:3097072, http://www.chemspider.com/Chemical-Structure.3097072.html (accessed 07:21, Apr 25, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.05 (Adapted Stein & Brown method) Melting Pt (deg C): 180.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.49E-008 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 132.1 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 998.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.361E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -10.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1733 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1674 (months ) Biowin4 (Primary Survey Model) : 3.7214 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2035 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2920 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): 0.000193 Pa (1.45E-006 mm Hg) Log Koa (Koawin est ): 13.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0155 Octanol/air (Koa) model: 6.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.359 Mackay model : 0.554 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.9940 E-12 cm3/molecule-sec Half-Life = 0.289 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.470 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3607 Log Koc: 3.557 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 = 1.234 (BCF = 17.14) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 3E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.203E+009 hours (1.334E+008 days) Half-Life from Model Lake : 3.494E+010 hours (1.456E+009 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 3.01e-006 6.94 1000 Water 14.6 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 0.127 1.3e+004 0 Persistence Time: 2.38e+003 hr
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