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1-[(2S)-3-(4-Methoxyphenyl)-3-oxo-2-phenylpropyl]azepanium
O=C(c1ccc(OC)cc1)[C@@H](c2ccccc2)C[NH+]3CCCCCC3
InChI=1S/C22H27NO2/c1-25-20-13-11-19(12-14-20)22(24)21(18-9-5-4-6-10-18)17-23-15-7-2-3-8-16-23/h4-6,9-14,21H,2-3,7-8,15-17H2,1H3/p+1/t21-/m1/s1
VDCMKHLWMWUXBT-OAQYLSRUSA-O
CSID:5320774, http://www.chemspider.com/Chemical-Structure.5320774.html (accessed 13:40, May 3, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.56 (Adapted Stein & Brown method) Melting Pt (deg C): 166.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-008 (Modified Grain method) Subcooled liquid VP: 9.99E-007 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): 4.554 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.4267 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.22E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.354E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -8.763 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7031 Biowin2 (Non-Linear Model) : 0.5412 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0652 (months ) Biowin4 (Primary Survey Model) : 3.0641 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1687 Biowin6 (MITI Non-Linear Model): 0.0637 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9484 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): 0.000133 Pa (9.99E-007 mm Hg) Log Koa (Koawin est ): 13.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0225 Octanol/air (Koa) model: 12.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.449 Mackay model : 0.643 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.7445 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.835 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.708E+004 Log Koc: 4.887 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 = 2.262 (BCF = 182.9) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 4.22E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.549E+007 hours (1.062E+006 days) Half-Life from Model Lake : 2.78E+008 hours (1.159E+007 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 0.000338 1.67 1000 Water 6.41 1.44e+003 1000 Soil 76.4 2.88e+003 1000 Sediment 17.2 1.3e+004 0 Persistence Time: 3.41e+003 hr
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