Try beta.chemspider
[(3-Butyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl)sulfanyl]acetonitrile
CCCCn1c(=O)c2c(nc1SCC#N)-c3ccccc3CC24CCCCC4
InChI=1S/C23H27N3OS/c1-2-3-14-26-21(27)19-20(25-22(26)28-15-13-24)18-10-6-5-9-17(18)16-23(19)11-7-4-8-12-23/h5-6,9-10H,2-4,7-8,11-12,14-16H2,1H3
VBOJWVNORTZLDI-UHFFFAOYSA-N
CSID:2240473, http://www.chemspider.com/Chemical-Structure.2240473.html (accessed 01:00, Apr 30, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.98 (Adapted Stein & Brown method) Melting Pt (deg C): 242.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-012 (Modified Grain method) Subcooled liquid VP: 5.99E-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): 0.02296 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1435 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.36E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.886E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -13.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.206 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0565 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2043 (months ) Biowin4 (Primary Survey Model) : 3.4673 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0811 Biowin6 (MITI Non-Linear Model): 0.0173 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4629 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): 7.99E-008 Pa (5.99E-010 mm Hg) Log Koa (Koawin est ): 19.206 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.6 Octanol/air (Koa) model: 3.94E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.3927 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.091 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.095E+005 Log Koc: 5.908 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 = 3.718 (BCF = 5223) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 8.36E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.389E+012 hours (5.789E+010 days) Half-Life from Model Lake : 1.516E+013 hours (6.315E+011 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 5.78e-006 3.17 1000 Water 3.15 1.44e+003 1000 Soil 55.3 2.88e+003 1000 Sediment 41.6 1.3e+004 0 Persistence Time: 4.76e+003 hr
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