- 1 of 1 defined stereocentres
(2S)-N-[4-(Benzyloxy)phenyl]-2-(2-naphthylsulfanyl)propanamide
O=C(Nc2ccc(OCc1ccccc1)cc2)[C@@H](Sc4ccc3c(cccc3)c4)C
InChI=1S/C26H23NO2S/c1-19(30-25-16-11-21-9-5-6-10-22(21)17-25)26(28)27-23-12-14-24(15-13-23)29-18-20-7-3-2-4-8-20/h2-17,19H,18H2,1H3,(H,27,28)/t19-/m0/s1
YJRIDFLKFQXULT-IBGZPJMESA-N
CSID:5726470, http://www.chemspider.com/Chemical-Structure.5726470.html (accessed 17:07, Mar 28, 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) = 6.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.67 (Adapted Stein & Brown method) Melting Pt (deg C): 262.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-013 (Modified Grain method) Subcooled liquid VP: 4.94E-011 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): 0.01175 log Kow used: 6.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00046956 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.14E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.742E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.24 (KowWin est) Log Kaw used: -12.478 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0208 Biowin2 (Non-Linear Model) : 0.9797 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1950 (months ) Biowin4 (Primary Survey Model) : 3.5385 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1707 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1152 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): 6.59E-009 Pa (4.94E-011 mm Hg) Log Koa (Koawin est ): 18.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 455 Octanol/air (Koa) model: 1.28E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.9270 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.742 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.557E+006 Log Koc: 6.192 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 = 4.107 (BCF = 1.28e+004) log Kow used: 6.24 (estimated) Volatilization from Water: Henry LC: 8.14E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.463E+011 hours (6.094E+009 days) Half-Life from Model Lake : 1.596E+012 hours (6.649E+010 days) Removal In Wastewater Treatment: Total removal: 92.95 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.17 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 0.000623 1.48 1000 Water 1.94 1.44e+003 1000 Soil 46.7 2.88e+003 1000 Sediment 51.3 1.3e+004 0 Persistence Time: 5.5e+003 hr
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