Try beta.chemspider
12-(2-Methyl-2-propen-1-yl)-9-[(2-methyl-2-propen-1-yl)sulfanyl]-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclohexan]-7(12H)-one
CC(=C)Cn1c-2c(c(=O)n3c1nnc3SCC(=C)C)C4(CCCCC4)Cc5c2cccc5
InChI=1S/C26H30N4OS/c1-17(2)15-29-22-20-11-7-6-10-19(20)14-26(12-8-5-9-13-26)21(22)23(31)30-24(29)27-28-25(30)32-16-18(3)4/h6-7,10-11H,1,3,5,8-9,12-16H2,2,4H3
QNYRSILYQOEEJU-UHFFFAOYSA-N
CSID:1507866, http://www.chemspider.com/Chemical-Structure.1507866.html (accessed 04:30, May 29, 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) = 8.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.75 (Adapted Stein & Brown method) Melting Pt (deg C): 240.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-012 (Modified Grain method) Subcooled liquid VP: 7.7E-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): 4.244e-005 log Kow used: 8.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016888 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.07E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.916E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.86 (KowWin est) Log Kaw used: -8.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.761 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2004 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6704 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6934 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4335 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0778 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): 1.03E-007 Pa (7.7E-010 mm Hg) Log Koa (Koawin est ): 17.761 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.2 Octanol/air (Koa) model: 1.42E+005 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 = 155.0126 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.828 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.500000 E-17 cm3/molecule-sec Half-Life = 0.255 Days (at 7E11 mol/cm3) Half-Life = 6.112 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 : 2.598E+006 Log Koc: 6.415 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 = 2.261 (BCF = 182.5) log Kow used: 8.86 (estimated) Volatilization from Water: Henry LC: 3.07E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.03E+007 hours (1.679E+006 days) Half-Life from Model Lake : 4.397E+008 hours (1.832E+007 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00487 1.3 1000 Water 0.727 4.32e+003 1000 Soil 41.3 8.64e+003 1000 Sediment 58 3.89e+004 0 Persistence Time: 1.11e+004 hr
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