Try beta.chemspider
- 4 of 4 defined stereocentres
Glycyl-L-alpha-glutamyl-L-isoleucyl-L-aspartic acid
O=C(N[C@H](C(=O)O)CC(=O)O)[C@@H](NC(=O)[C@@H](NC(=O)CN)CCC(=O)O)[C@@H](C)CC
InChI=1S/C17H28N4O9/c1-3-8(2)14(16(28)20-10(17(29)30)6-13(25)26)21-15(27)9(4-5-12(23)24)19-11(22)7-18/h8-10,14H,3-7,18H2,1-2H3,(H,19,22)(H,20,28)(H,21,27)(H,23,24)(H,25,26)(H,29,30)/t8-,9-,10-,14-/m0/s1
QSZDFSQKEMGDMM-QSDJMHMYSA-N
CSID:8471920, http://www.chemspider.com/Chemical-Structure.8471920.html (accessed 18:07, Apr 25, 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) = -2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 837.15 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.08E-021 (Modified Grain method) Subcooled liquid VP: 3.12E-017 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): 1.849e+004 log Kow used: -2.69 (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 : 2.11E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.871E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.69 (KowWin est) Log Kaw used: -29.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5440 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1992 (weeks ) Biowin4 (Primary Survey Model) : 5.0401 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4275 Biowin6 (MITI Non-Linear Model): 0.0836 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8225 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): 4.16E-015 Pa (3.12E-017 mm Hg) Log Koa (Koawin est ): 26.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.21E+008 Octanol/air (Koa) model: 5.81E+013 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 = 84.5805 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.518 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 : 1.427E+004 Log Koc: 4.154 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: -2.69 (estimated) Volatilization from Water: Henry LC: 2.11E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.77E+027 hours (2.404E+026 days) Half-Life from Model Lake : 6.295E+028 hours (2.623E+027 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 4.51e-013 3.04 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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