Try beta.chemspider
- 5 of 5 defined stereocentres
L-Valyl-L-alpha-glutamyl-N-[(2S,3S)-1,1,1-trihydroxy-3-methyl-2-pentanyl]-L-prolinamide
CC[C@H](C)[C@@H](C(O)(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)N
InChI=1S/C21H38N4O8/c1-5-12(4)17(21(31,32)33)24-18(28)14-7-6-10-25(14)20(30)13(8-9-15(26)27)23-19(29)16(22)11(2)3/h11-14,16-17,31-33H,5-10,22H2,1-4H3,(H,23,29)(H,24,28)(H,26,27)/t12-,13-,14-,16-,17-/m0/s1
UGPNDFDMIYLWCY-JBJRXJHCSA-N
CSID:393503, http://www.chemspider.com/Chemical-Structure.393503.html (accessed 14:26, 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) = -0.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 788.68 (Adapted Stein & Brown method) Melting Pt (deg C): 349.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.7E-025 (Modified Grain method) Subcooled liquid VP: 2.36E-021 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): 63.31 log Kow used: -0.11 (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 : 3.73E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.636E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.11 (KowWin est) Log Kaw used: -26.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1947 Biowin2 (Non-Linear Model) : 0.9876 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1648 (months ) Biowin4 (Primary Survey Model) : 4.0548 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0696 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2279 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): 3.15E-019 Pa (2.36E-021 mm Hg) Log Koa (Koawin est ): 26.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.53E+012 Octanol/air (Koa) model: 1.25E+014 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 = 138.2416 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.928 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 : 46.99 Log Koc: 1.672 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: -0.11 (estimated) Volatilization from Water: Henry LC: 3.73E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.419E+025 hours (1.425E+024 days) Half-Life from Model Lake : 3.73E+026 hours (1.554E+025 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 5.15e-007 1.86 1000 Water 48.9 1.44e+003 1000 Soil 51 2.88e+003 1000 Sediment 0.0958 1.3e+004 0 Persistence Time: 1.18e+003 hr
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