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N-(5'-Oxo-5',6',7',8'-tetrahydro-1'H-spiro[cyclopentane-1,4'-quinazolin]-2'-yl)-1,3-benzoxazol-2(3H)-iminium
O=C5\C1=C(\N\C(=N/C12CCCC2)[NH+]=C4Oc3ccccc3N4)CCC5
InChI=1S/C19H20N4O2/c24-14-8-5-7-13-16(14)19(10-3-4-11-19)23-17(20-13)22-18-21-12-6-1-2-9-15(12)25-18/h1-2,6,9H,3-5,7-8,10-11H2,(H2,20,21,22,23)/p+1
FDNVTCDQGOVLPM-UHFFFAOYSA-O
CSID:5328396, http://www.chemspider.com/Chemical-Structure.5328396.html (accessed 07:42, Jun 26, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 712.41 (Adapted Stein & Brown method) Melting Pt (deg C): 311.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.68E-017 (Modified Grain method) Subcooled liquid VP: 7.76E-014 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): 2.319e+004 log Kow used: -0.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.245 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.959E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.58 (KowWin est) Log Kaw used: -21.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1761 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0840 (months ) Biowin4 (Primary Survey Model) : 3.0769 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1023 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8274 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): 1.03E-011 Pa (7.76E-014 mm Hg) Log Koa (Koawin est ): 21.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.9E+005 Octanol/air (Koa) model: 6.43E+008 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 = 167.0710 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.768 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 7429 Log Koc: 3.871 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: -0.58 (estimated) Volatilization from Water: Henry LC: 2.46E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.372E+020 hours (1.822E+019 days) Half-Life from Model Lake : 4.769E+021 hours (1.987E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 8.01e-010 1.38 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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