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- 1 of 1 defined stereocentres
(2R)-2-Phenyl-N-(4-pyridinyl)butanamide
CC[C@H](c1ccccc1)C(=O)Nc2ccncc2
InChI=1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)/t14-/m1/s1
MODBYAQUXXEFRM-CQSZACIVSA-N
CSID:583213, http://www.chemspider.com/Chemical-Structure.583213.html (accessed 05:57, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.74 (Adapted Stein & Brown method) Melting Pt (deg C): 163.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-007 (Modified Grain method) Subcooled liquid VP: 4.3E-006 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): 61.62 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1254 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.364E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -10.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8715 Biowin2 (Non-Linear Model) : 0.9537 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3469 (weeks-months) Biowin4 (Primary Survey Model) : 3.6241 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2044 Biowin6 (MITI Non-Linear Model): 0.1004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1336 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): 0.000573 Pa (4.3E-006 mm Hg) Log Koa (Koawin est ): 13.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00523 Octanol/air (Koa) model: 6.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.159 Mackay model : 0.295 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.5816 E-12 cm3/molecule-sec Half-Life = 0.850 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.202 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.227 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5237 Log Koc: 3.719 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 = 1.678 (BCF = 47.66) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 1.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.892E+008 hours (3.288E+007 days) Half-Life from Model Lake : 8.61E+009 hours (3.587E+008 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 1.08e-005 20.4 1000 Water 12.5 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.349 8.1e+003 0 Persistence Time: 1.79e+003 hr
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