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3-Benzyl-8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
C1CN(CCC12CN(C(=O)O2)CC3=CC=CC=C3)CCC4=CNC5=C4C=C(C=C5)F
InChI=1S/C24H26FN3O2/c25-20-6-7-22-21(14-20)19(15-26-22)8-11-27-12-9-24(10-13-27)17-28(23(29)30-24)16-18-4-2-1-3-5-18/h1-7,14-15,26H,8-13,16-17H2
KSQAOYHTDJHQEM-UHFFFAOYSA-N
CSID:8063322, http://www.chemspider.com/Chemical-Structure.8063322.html (accessed 14:56, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.28 (Adapted Stein & Brown method) Melting Pt (deg C): 244.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-012 (Modified Grain method) Subcooled liquid VP: 4.92E-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): 3.856 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.64762 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.14E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.850E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -14.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3833 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3253 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9618 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4328 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9169 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): 6.56E-008 Pa (4.92E-010 mm Hg) Log Koa (Koawin est ): 19.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 45.7 Octanol/air (Koa) model: 2.79E+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 = 296.3205 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.989 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.508E+006 Log Koc: 6.741 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 = 2.782 (BCF = 604.8) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 7.14E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.655E+013 hours (6.897E+011 days) Half-Life from Model Lake : 1.806E+014 hours (7.524E+012 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 3.35e-007 0.866 1000 Water 3.55 4.32e+003 1000 Soil 90.8 8.64e+003 1000 Sediment 5.68 3.89e+004 0 Persistence Time: 8.61e+003 hr
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