10,11,12,13-Tetrahydro-5H-spiro[azepino[2,1-b]benzo[h]quinazoline-6,1'-cyclohexan]-7(9H)-one
c1ccc-2c(c1)CC3(CCCCC3)c4c2nc5n(c4=O)CCCCC5
InChI=1S/C22H26N2O/c25-21-19-20(23-18-11-3-1-8-14-24(18)21)17-10-5-4-9-16(17)15-22(19)12-6-2-7-13-22/h4-5,9-10H,1-3,6-8,11-15H2
DTKMVWZKEUHMRJ-UHFFFAOYSA-N
CSID:713598, http://www.chemspider.com/Chemical-Structure.713598.html (accessed 03:00, Apr 20, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.03 (Adapted Stein & Brown method) Melting Pt (deg C): 203.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-009 (Modified Grain method) Subcooled liquid VP: 8.26E-008 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): 0.499 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11872 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.349E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -8.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6692 Biowin2 (Non-Linear Model) : 0.4513 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1189 (months ) Biowin4 (Primary Survey Model) : 3.3486 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0858 Biowin6 (MITI Non-Linear Model): 0.0421 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7697 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): 1.1E-005 Pa (8.26E-008 mm Hg) Log Koa (Koawin est ): 13.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.272 Octanol/air (Koa) model: 4.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.908 Mackay model : 0.956 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.2315 E-12 cm3/molecule-sec Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.457 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): 0.932 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.246E+006 Log Koc: 6.096 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 = 3.075 (BCF = 1190) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 1.11E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.646E+006 hours (4.019E+005 days) Half-Life from Model Lake : 1.052E+008 hours (4.385E+006 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 0.00625 3.57 1000 Water 6.78 1.44e+003 1000 Soil 76.6 2.88e+003 1000 Sediment 16.6 1.3e+004 0 Persistence Time: 3.23e+003 hr
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