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N-(7',7'-Dimethyl-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)CC(C)(C)C5
InChI=1S/C21H24N4O2/c1-20(2)11-14-17(15(26)12-20)21(9-5-6-10-21)25-18(22-14)24-19-23-13-7-3-4-8-16(13)27-19/h3-4,7-8H,5-6,9-12H2,1-2H3,(H2,22,23,24,25)/p+1
HSVUZCYBPFVTKE-UHFFFAOYSA-O
CSID:5495495, http://www.chemspider.com/Chemical-Structure.5495495.html (accessed 05:01, Jun 7, 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) = 0.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 726.13 (Adapted Stein & Brown method) Melting Pt (deg C): 318.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-017 (Modified Grain method) Subcooled liquid VP: 3.32E-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): 2831 log Kow used: 0.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1107 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 : 4.34E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.820E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.29 (KowWin est) Log Kaw used: -21.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.041 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0212 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8099 (months ) Biowin4 (Primary Survey Model) : 2.8830 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1370 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2007 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): 4.43E-012 Pa (3.32E-014 mm Hg) Log Koa (Koawin est ): 22.041 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.78E+005 Octanol/air (Koa) model: 2.7E+009 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 = 164.5381 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.780 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 : 1.766E+004 Log Koc: 4.247 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: 0.29 (estimated) Volatilization from Water: Henry LC: 4.34E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.579E+020 hours (1.075E+019 days) Half-Life from Model Lake : 2.813E+021 hours (1.172E+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 3.38e-009 1.39 1000 Water 48.1 1.44e+003 1000 Soil 51.8 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 1.19e+003 hr
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