- 3 of 3 defined stereocentres
N-[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutanoyl]-L-leucine
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccccc1)N)O
InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
VGGGPCQERPFHOB-RDBSUJKOSA-N
CSID:65145, http://www.chemspider.com/Chemical-Structure.65145.html (accessed 11:56, Mar 21, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.63 (Adapted Stein & Brown method) Melting Pt (deg C): 313.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-014 (Modified Grain method) MP (exp database): 234.5 deg C Subcooled liquid VP: 7.36E-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): 377.5 log Kow used: 0.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.364E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.18 (KowWin est) Log Kaw used: -14.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.157 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3789 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9597 (weeks ) Biowin4 (Primary Survey Model) : 4.1029 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1299 Biowin6 (MITI Non-Linear Model): 0.0435 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4123 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): 9.81E-010 Pa (7.36E-012 mm Hg) Log Koa (Koawin est ): 15.157 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.06E+003 Octanol/air (Koa) model: 352 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 = 137.4365 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.934 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 : 59.42 Log Koc: 1.774 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 = 0.500 (BCF = 3.162) log Kow used: 0.18 (estimated) Volatilization from Water: Henry LC: 2.58E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.985E+013 hours (1.66E+012 days) Half-Life from Model Lake : 4.347E+014 hours (1.811E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.87e-005 1.87 1000 Water 38.2 360 1000 Soil 61.7 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 584 hr
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