8-(4-Oxo-3,3-diphenylhexyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CCC(=O)C(CCN1CCC2(CC1)C(=O)NCN2c3ccccc3)(c4ccccc4)c5ccccc5
InChI=1S/C31H35N3O2/c1-2-28(35)31(25-12-6-3-7-13-25,26-14-8-4-9-15-26)20-23-33-21-18-30(19-22-33)29(36)32-24-34(30)27-16-10-5-11-17-27/h3-17H,2,18-24H2,1H3,(H,32,36)
JRKPMOPTZORQSV-UHFFFAOYSA-N
CSID:2339444, http://www.chemspider.com/Chemical-Structure.2339444.html (accessed 11:50, Apr 20, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.48 (Adapted Stein & Brown method) Melting Pt (deg C): 284.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.89E-015 (Modified Grain method) Subcooled liquid VP: 2.89E-012 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): 0.1097 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2708 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.247E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -13.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3411 Biowin2 (Non-Linear Model) : 0.0165 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1903 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4678 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1402 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.3204 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): 3.85E-010 Pa (2.89E-012 mm Hg) Log Koa (Koawin est ): 18.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.79E+003 Octanol/air (Koa) model: 7.62E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.1631 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.003 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 : 2.509E+006 Log Koc: 6.399 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 = 2.846 (BCF = 700.7) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 3.14E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.092E+012 hours (1.705E+011 days) Half-Life from Model Lake : 4.464E+013 hours (1.86E+012 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 0.000298 0.867 1000 Water 3.54 4.32e+003 1000 Soil 89.6 8.64e+003 1000 Sediment 6.85 3.89e+004 0 Persistence Time: 8.48e+003 hr
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