- 1 of 1 defined stereocentres
N-{(2S)-1-[(Cyanomethyl)amino]-4-methyl-1-oxo-2-pentanyl}-4-biphenylcarboxamide
N#CCNC(=O)[C@@H](NC(=O)c2ccc(c1ccccc1)cc2)CC(C)C
InChI=1S/C21H23N3O2/c1-15(2)14-19(21(26)23-13-12-22)24-20(25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,19H,13-14H2,1-2H3,(H,23,26)(H,24,25)/t19-/m0/s1
WNJRFOAEJQJSMJ-IBGZPJMESA-N
CSID:8082018, http://www.chemspider.com/Chemical-Structure.8082018.html (accessed 13:14, Dec 4, 2023)
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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.21 (Adapted Stein & Brown method) Melting Pt (deg C): 265.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.13E-014 (Modified Grain method) Subcooled liquid VP: 3.14E-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): 14.32 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 261.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.07E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.289E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -12.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.463 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4366 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2582 (weeks-months) Biowin4 (Primary Survey Model) : 3.6941 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0698 Biowin6 (MITI Non-Linear Model): 0.0224 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3792 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): 4.19E-009 Pa (3.14E-011 mm Hg) Log Koa (Koawin est ): 15.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 717 Octanol/air (Koa) model: 713 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 = 27.2415 E-12 cm3/molecule-sec Half-Life = 0.393 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.712 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 : 1.958E+004 Log Koc: 4.292 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 = 1.441 (BCF = 27.6) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 5.07E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.159E+011 hours (8.995E+009 days) Half-Life from Model Lake : 2.355E+012 hours (9.812E+010 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 0.00207 9.42 1000 Water 13.9 900 1000 Soil 85.9 1.8e+003 1000 Sediment 0.197 8.1e+003 0 Persistence Time: 1.73e+003 hr
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