Try beta.chemspider
- 2 of 2 defined stereocentres
(5R)-5-{4-[(2-Fluorobenzyl)oxy]phenyl}-L-prolinamide
c1ccc(c(c1)COc2ccc(cc2)[C@H]3CC[C@H](N3)C(=O)N)F
InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1
JESCETIFNOFKEU-SJORKVTESA-N
CSID:13174481, http://www.chemspider.com/Chemical-Structure.13174481.html (accessed 09:29, Apr 25, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.55 (Adapted Stein & Brown method) Melting Pt (deg C): 203.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-009 (Modified Grain method) Subcooled liquid VP: 8.49E-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): 54.91 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 697.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.286E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -12.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.793 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2838 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0096 (months ) Biowin4 (Primary Survey Model) : 3.7335 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2016 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3148 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): 1.13E-005 Pa (8.49E-008 mm Hg) Log Koa (Koawin est ): 14.793 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.265 Octanol/air (Koa) model: 152 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.905 Mackay model : 0.955 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.1769 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.001 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.907E+004 Log Koc: 4.839 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 = 1.342 (BCF = 22) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 1.76E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.898E+010 hours (2.458E+009 days) Half-Life from Model Lake : 6.434E+011 hours (2.681E+010 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 1.45e-006 2 1000 Water 13.1 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 0.151 1.3e+004 0 Persistence Time: 2.48e+003 hr
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