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4-(4-Methoxyphenyl)-8-(2-methyl-2-propanyl)-1-thia-4-azaspiro[4.5]decan-3-one
CC(C)(C)C1CCC2(CC1)N(C(=O)CS2)c3ccc(cc3)OC
InChI=1S/C19H27NO2S/c1-18(2,3)14-9-11-19(12-10-14)20(17(21)13-23-19)15-5-7-16(22-4)8-6-15/h5-8,14H,9-13H2,1-4H3
XAVAUUVEWHVIQF-UHFFFAOYSA-N
CSID:802827, http://www.chemspider.com/Chemical-Structure.802827.html (accessed 23:12, Apr 25, 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.41 (Adapted Stein & Brown method) Melting Pt (deg C): 186.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-008 (Modified Grain method) Subcooled liquid VP: 7.16E-007 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): 0.07748 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1765 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.00E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.382E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -5.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5630 Biowin2 (Non-Linear Model) : 0.4418 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9256 (months ) Biowin4 (Primary Survey Model) : 3.3423 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3227 Biowin6 (MITI Non-Linear Model): 0.0770 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4829 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): 9.55E-005 Pa (7.16E-007 mm Hg) Log Koa (Koawin est ): 11.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0314 Octanol/air (Koa) model: 0.0621 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.532 Mackay model : 0.715 Octanol/air (Koa) model: 0.832 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.0398 E-12 cm3/molecule-sec Half-Life = 0.396 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.747 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.624 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.096E+004 Log Koc: 4.040 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 = 3.810 (BCF = 6457) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 7E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.528E+004 hours (636.5 days) Half-Life from Model Lake : 1.668E+005 hours (6950 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 0.073 9.49 1000 Water 3.27 1.44e+003 1000 Soil 44.1 2.88e+003 1000 Sediment 52.6 1.3e+004 0 Persistence Time: 3.94e+003 hr
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