Try beta.chemspider
- 4 of 4 defined stereocentres
Methyl N-[(2S,3S)-1-amino-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-1-oxo-4-phenyl-2-butanyl]-L-leucyl-L-alaninate
O=C(OC)[C@@H](NC(=O)[C@@H](N[C@H](C(=O)N)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)CC(C)C)C
InChI=1S/C25H40N4O6/c1-15(2)13-19(22(31)27-16(3)23(32)34-7)28-20(21(26)30)18(14-17-11-9-8-10-12-17)29-24(33)35-25(4,5)6/h8-12,15-16,18-20,28H,13-14H2,1-7H3,(H2,26,30)(H,27,31)(H,29,33)/t16-,18-,19-,20-/m0/s1
VCAFFNCGWXANKP-LEAZDLGRSA-N
CSID:8430586, http://www.chemspider.com/Chemical-Structure.8430586.html (accessed 02:24, Apr 27, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.45 (Adapted Stein & Brown method) Melting Pt (deg C): 275.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-014 (Modified Grain method) Subcooled liquid VP: 8.67E-012 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): 7.01 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36467 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.09E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.368E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -17.777 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.187 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3397 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8551 (months ) Biowin4 (Primary Survey Model) : 3.7967 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3147 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0258 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): 1.16E-009 Pa (8.67E-012 mm Hg) Log Koa (Koawin est ): 20.187 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.6E+003 Octanol/air (Koa) model: 3.78E+007 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 = 192.8314 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.666 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 : 6.298E+004 Log Koc: 4.799 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.329 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.154 (BCF = 14.26) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 4.09E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.177E+016 hours (1.324E+015 days) Half-Life from Model Lake : 3.466E+017 hours (1.444E+016 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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 4.9e-008 1.33 1000 Water 15.8 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 0.115 1.3e+004 0 Persistence Time: 2.29e+003 hr
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