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1-(Adamantan-1-yl)-2-[bis(2-phenoxyethyl)amino]ethanone
c1ccc(cc1)OCCN(CCOc2ccccc2)CC(=O)C34CC5CC(C3)CC(C5)C4
InChI=1S/C28H35NO3/c30-27(28-18-22-15-23(19-28)17-24(16-22)20-28)21-29(11-13-31-25-7-3-1-4-8-25)12-14-32-26-9-5-2-6-10-26/h1-10,22-24H,11-21H2
QFALSNMWFDPLQZ-UHFFFAOYSA-N
CSID:4023385, http://www.chemspider.com/Chemical-Structure.4023385.html (accessed 06:24, Apr 30, 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) = 6.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.86 (Adapted Stein & Brown method) Melting Pt (deg C): 218.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-010 (Modified Grain method) Subcooled liquid VP: 1.37E-008 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): 0.08601 log Kow used: 6.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010756 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.894E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.26 (KowWin est) Log Kaw used: -9.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6788 Biowin2 (Non-Linear Model) : 0.6335 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6794 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9225 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3981 Biowin6 (MITI Non-Linear Model): 0.0708 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5986 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): 1.83E-006 Pa (1.37E-008 mm Hg) Log Koa (Koawin est ): 15.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64 Octanol/air (Koa) model: 614 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.8523 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.586 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.138E+006 Log Koc: 6.056 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 = 4.124 (BCF = 1.33e+004) log Kow used: 6.26 (estimated) Volatilization from Water: Henry LC: 1.78E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.849E+007 hours (2.854E+006 days) Half-Life from Model Lake : 7.472E+008 hours (3.113E+007 days) Removal In Wastewater Treatment: Total removal: 92.99 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.22 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 0.00128 1.17 1000 Water 1.02 4.32e+003 1000 Soil 54.5 8.64e+003 1000 Sediment 44.5 3.89e+004 0 Persistence Time: 1.25e+004 hr
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