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- 1 of 1 defined stereocentres
2-{4-[(2R)-2-Butanyl]phenoxy}-N-[4-(4-morpholinylmethyl)phenyl]acetamide
CC[C@@H](C)c1ccc(cc1)OCC(=O)Nc2ccc(cc2)CN3CCOCC3
InChI=1S/C23H30N2O3/c1-3-18(2)20-6-10-22(11-7-20)28-17-23(26)24-21-8-4-19(5-9-21)16-25-12-14-27-15-13-25/h4-11,18H,3,12-17H2,1-2H3,(H,24,26)/t18-/m1/s1
YQERBOXQFUDIAV-GOSISDBHSA-N
CSID:1087132, http://www.chemspider.com/Chemical-Structure.1087132.html (accessed 09:46, May 4, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.41 (Adapted Stein & Brown method) Melting Pt (deg C): 229.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 3.25E-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): 1.139 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.327 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.103E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -13.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.266 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4096 Biowin2 (Non-Linear Model) : 0.0719 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9032 (months ) Biowin4 (Primary Survey Model) : 3.2122 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0085 Biowin6 (MITI Non-Linear Model): 0.0132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3252 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): 4.33E-007 Pa (3.25E-009 mm Hg) Log Koa (Koawin est ): 17.266 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.92 Octanol/air (Koa) model: 4.53E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 198.6525 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.646 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.012E+004 Log Koc: 4.005 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 = 2.489 (BCF = 308.7) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 1.83E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.257E+011 hours (2.607E+010 days) Half-Life from Model Lake : 6.826E+012 hours (2.844E+011 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 3.5e-006 1.29 1000 Water 8.3 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 3.5 1.3e+004 0 Persistence Time: 2.96e+003 hr
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