Try beta.chemspider
4-Phenyl-4H-spiro[benzo[h]tetrazolo[1,5-a]quinazoline-6,1'-cyclohexan]-5(7H)-one
c1ccc(cc1)n2c(=O)c3c(n4c2nnn4)-c5ccccc5CC36CCCCC6
InChI=1S/C23H21N5O/c29-21-19-20(28-22(24-25-26-28)27(21)17-10-3-1-4-11-17)18-12-6-5-9-16(18)15-23(19)13-7-2-8-14-23/h1,3-6,9-12H,2,7-8,13-15H2
OAOBARBKZHECCY-UHFFFAOYSA-N
CSID:911691, http://www.chemspider.com/Chemical-Structure.911691.html (accessed 09:37, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.57 (Adapted Stein & Brown method) Melting Pt (deg C): 239.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-012 (Modified Grain method) Subcooled liquid VP: 9.3E-010 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): 0.3785 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1352 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.91E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.959E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -10.617 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7740 Biowin2 (Non-Linear Model) : 0.7126 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0326 (months ) Biowin4 (Primary Survey Model) : 3.2829 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1175 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4286 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): 1.24E-007 Pa (9.3E-010 mm Hg) Log Koa (Koawin est ): 15.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.2 Octanol/air (Koa) model: 509 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 = 64.3225 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.995 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs 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 : 4.27E+006 Log Koc: 6.630 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 = 2.916 (BCF = 823.5) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 5.91E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.94E+009 hours (8.083E+007 days) Half-Life from Model Lake : 2.116E+010 hours (8.818E+008 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 0.00321 0.857 1000 Water 7.74 1.44e+003 1000 Soil 80.2 2.88e+003 1000 Sediment 12.1 1.3e+004 0 Persistence Time: 2.92e+003 hr
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