Try beta.chemspider
- 2 of 2 defined stereocentres
N-Benzoylglycyl-6-ammonio-N-[(1S)-1-carboxylato-2-methylpropyl]-L-norleucinamide
O=C(NCC(=O)N[C@H](C(=O)N[C@H](C([O-])=O)C(C)C)CCCC[NH3+])c1ccccc1
InChI=1S/C20H30N4O5/c1-13(2)17(20(28)29)24-19(27)15(10-6-7-11-21)23-16(25)12-22-18(26)14-8-4-3-5-9-14/h3-5,8-9,13,15,17H,6-7,10-12,21H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)(H,28,29)/t15-,17-/m0/s1
SUMCMFBGRUWQFG-RDJZCZTQSA-N
CSID:5731285, http://www.chemspider.com/Chemical-Structure.5731285.html (accessed 11:17, May 29, 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) = 0.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 751.81 (Adapted Stein & Brown method) Melting Pt (deg C): 343.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-018 (Modified Grain method) Subcooled liquid VP: 6.71E-015 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): 80.97 log Kow used: 0.27 (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 : 3.78E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.037E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.27 (KowWin est) Log Kaw used: -20.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5391 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5493 (weeks-months) Biowin4 (Primary Survey Model) : 4.3113 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2342 Biowin6 (MITI Non-Linear Model): 0.0387 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2892 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): 8.95E-013 Pa (6.71E-015 mm Hg) Log Koa (Koawin est ): 21.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.35E+006 Octanol/air (Koa) model: 2.96E+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 = 78.0559 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.644 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 : 736.8 Log Koc: 2.867 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: 0.27 (estimated) Volatilization from Water: Henry LC: 3.78E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.123E+019 hours (1.301E+018 days) Half-Life from Model Lake : 3.407E+020 hours (1.419E+019 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 2.11e-007 3.29 1000 Water 45.2 900 1000 Soil 54.7 1.8e+003 1000 Sediment 0.0884 8.1e+003 0 Persistence Time: 989 hr
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