Try beta.chemspider
- 2 of 2 defined stereocentres
N-[(1R)-2-(Benzyloxy)-1-cyanoethyl]-N~2~-(4-morpholinylcarbonyl)-L-leucinamide
CC(C)C[C@@H](C(=O)N[C@@H](COCc1ccccc1)C#N)NC(=O)N2CCOCC2
InChI=1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1
LXEDKIMJQBOMSU-MOPGFXCFSA-N
CSID:4450096, http://www.chemspider.com/Chemical-Structure.4450096.html (accessed 04:23, Apr 26, 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) = 1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.78 (Adapted Stein & Brown method) Melting Pt (deg C): 264.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.53E-014 (Modified Grain method) Subcooled liquid VP: 3.63E-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): 194.6 log Kow used: 1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.655e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.321E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.07 (KowWin est) Log Kaw used: -19.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.004 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5064 Biowin2 (Non-Linear Model) : 0.3938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1778 (months ) Biowin4 (Primary Survey Model) : 3.3927 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2721 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5974 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): 4.84E-009 Pa (3.63E-011 mm Hg) Log Koa (Koawin est ): 21.004 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 620 Octanol/air (Koa) model: 2.48E+008 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 = 80.1998 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.600 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 : 381.2 Log Koc: 2.581 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 = 0.126 (BCF = 1.338) log Kow used: 1.07 (estimated) Volatilization from Water: Henry LC: 2.85E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.121E+018 hours (1.717E+017 days) Half-Life from Model Lake : 4.496E+019 hours (1.873E+018 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.33e-010 3.2 1000 Water 42.3 1.44e+003 1000 Soil 57.6 2.88e+003 1000 Sediment 0.092 1.3e+004 0 Persistence Time: 1.31e+003 hr
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