Try beta.chemspider
8-(1,3-Benzoxazol-2-yl)-1-(phenylsulfonyl)-1,8-diazaspiro[4.5]decane
c1ccc(cc1)S(=O)(=O)N2CCCC23CCN(CC3)c4nc5ccccc5o4
InChI=1S/C21H23N3O3S/c25-28(26,17-7-2-1-3-8-17)24-14-6-11-21(24)12-15-23(16-13-21)20-22-18-9-4-5-10-19(18)27-20/h1-5,7-10H,6,11-16H2
KIKWLYIDCILHAP-UHFFFAOYSA-N
CSID:13175253, http://www.chemspider.com/Chemical-Structure.13175253.html (accessed 13:47, Aug 2, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.44 (Adapted Stein & Brown method) Melting Pt (deg C): 228.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-011 (Modified Grain method) Subcooled liquid VP: 3.65E-009 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): 0.557 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0687 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.225E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -11.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.405 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2972 Biowin2 (Non-Linear Model) : 0.0083 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8758 (months ) Biowin4 (Primary Survey Model) : 2.8377 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2756 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0538 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): 4.87E-007 Pa (3.65E-009 mm Hg) Log Koa (Koawin est ): 15.405 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.16 Octanol/air (Koa) model: 624 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 233.2575 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.550 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.815E+006 Log Koc: 6.449 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 = 2.686 (BCF = 485.6) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 2.42E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.824E+009 hours (2.01E+008 days) Half-Life from Model Lake : 5.262E+010 hours (2.193E+009 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 0.000393 1.1 1000 Water 7.94 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 6.21 1.3e+004 0 Persistence Time: 3.02e+003 hr
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