Try beta.chemspider
6-(3,4-Dihydro-1'H,2H-spiro[naphthalene-1,4'-piperidin]-1'-yl)-4,4-diphenyl-3-hexanone
CCC(=O)C(CCN1CCC2(CCCc3c2cccc3)CC1)(c4ccccc4)c5ccccc5
InChI=1S/C32H37NO/c1-2-30(34)32(27-14-5-3-6-15-27,28-16-7-4-8-17-28)22-25-33-23-20-31(21-24-33)19-11-13-26-12-9-10-18-29(26)31/h3-10,12,14-18H,2,11,13,19-25H2,1H3
ZVFXEHSJPKPKDW-UHFFFAOYSA-N
CSID:336763, http://www.chemspider.com/Chemical-Structure.336763.html (accessed 07:23, Apr 24, 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) = 8.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.27 (Adapted Stein & Brown method) Melting Pt (deg C): 234.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-011 (Modified Grain method) Subcooled liquid VP: 1.82E-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): 0.001711 log Kow used: 8.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00045733 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.508E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.12 (KowWin est) Log Kaw used: -8.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.080 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2771 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4687 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5203 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1370 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0423 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): 2.43E-007 Pa (1.82E-009 mm Hg) Log Koa (Koawin est ): 17.080 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.4 Octanol/air (Koa) model: 2.95E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.9684 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.027 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.425E+007 Log Koc: 7.871 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 = 3.271 (BCF = 1865) log Kow used: 8.12 (estimated) Volatilization from Water: Henry LC: 2.68E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.643E+007 hours (1.935E+006 days) Half-Life from Model Lake : 5.065E+008 hours (2.11E+007 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00563 2.05 1000 Water 0.696 4.32e+003 1000 Soil 44.3 8.64e+003 1000 Sediment 55 3.89e+004 0 Persistence Time: 1.19e+004 hr
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