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3-Isobutyl-2-(isopropylsulfanyl)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
CC(C)Cn1c(=O)c2c(nc1SC(C)C)-c3ccccc3CC24CCCC4
InChI=1S/C23H30N2OS/c1-15(2)14-25-21(26)19-20(24-22(25)27-16(3)4)18-10-6-5-9-17(18)13-23(19)11-7-8-12-23/h5-6,9-10,15-16H,7-8,11-14H2,1-4H3
FMCPBYXGXVBWRW-UHFFFAOYSA-N
CSID:1451208, http://www.chemspider.com/Chemical-Structure.1451208.html (accessed 22:29, Jun 3, 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) = 7.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.37 (Adapted Stein & Brown method) Melting Pt (deg C): 214.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-010 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 0.00367 log Kow used: 7.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018166 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.004E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.06 (KowWin est) Log Kaw used: -9.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.022 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6463 Biowin2 (Non-Linear Model) : 0.2935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0126 (months ) Biowin4 (Primary Survey Model) : 3.2792 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2260 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6736 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): 3.01E-006 Pa (2.26E-008 mm Hg) Log Koa (Koawin est ): 17.022 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.996 Octanol/air (Koa) model: 2.58E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.0188 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.782 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): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.627E+006 Log Koc: 6.211 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 = 4.728 (BCF = 5.348e+004) log Kow used: 7.06 (estimated) Volatilization from Water: Henry LC: 2.67E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.289E+008 hours (1.787E+007 days) Half-Life from Model Lake : 4.679E+009 hours (1.95E+008 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.09 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 0.00033 2.8 1000 Water 1.28 1.44e+003 1000 Soil 42.8 2.88e+003 1000 Sediment 55.9 1.3e+004 0 Persistence Time: 6.1e+003 hr
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