- 3 of 3 defined stereocentres
N-[(2S,3R)-3-Amino-2-hydroxyoctanoyl]-L-valine
CCCCC[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)O)N
InChI=1S/C13H26N2O4/c1-4-5-6-7-9(14)11(16)12(17)15-10(8(2)3)13(18)19/h8-11,16H,4-7,14H2,1-3H3,(H,15,17)(H,18,19)/t9-,10+,11+/m1/s1
OQQQLESSZVHSFL-VWYCJHECSA-N
CSID:8644000, http://www.chemspider.com/Chemical-Structure.8644000.html (accessed 08:15, Apr 20, 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) = 0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.29 (Adapted Stein & Brown method) Melting Pt (deg C): 306.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-013 (Modified Grain method) Subcooled liquid VP: 2.42E-010 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): 608 log Kow used: 0.17 (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 : 7.49E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.015E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.17 (KowWin est) Log Kaw used: -13.514 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.684 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3208 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3860 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4847 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3943 Biowin6 (MITI Non-Linear Model): 0.2180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3509 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): 3.23E-008 Pa (2.42E-010 mm Hg) Log Koa (Koawin est ): 13.684 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 93 Octanol/air (Koa) model: 11.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.5848 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.947 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 : 10 Log Koc: 1.000 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: 0.17 (estimated) Volatilization from Water: Henry LC: 7.49E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.295E+012 hours (5.395E+010 days) Half-Life from Model Lake : 1.412E+013 hours (5.885E+011 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 0.000227 1.89 1000 Water 33.9 208 1000 Soil 66.1 416 1000 Sediment 0.0594 1.87e+003 0 Persistence Time: 389 hr
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