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- 3 of 3 defined stereocentres
N-{[(4S)-1-Isopropyl-2,6-dioxohexahydro-4-pyrimidinyl]carbonyl}-L-histidyl-L-prolinamide
CC(C)N1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N3CCC[C@H]3C(=O)N
InChI=1S/C19H27N7O5/c1-10(2)26-15(27)7-12(24-19(26)31)17(29)23-13(6-11-8-21-9-22-11)18(30)25-5-3-4-14(25)16(20)28/h8-10,12-14H,3-7H2,1-2H3,(H2,20,28)(H,21,22)(H,23,29)(H,24,31)/t12-,13-,14-/m0/s1
YXVMKWIPGWYTDG-IHRRRGAJSA-N
CSID:2338164, http://www.chemspider.com/Chemical-Structure.2338164.html (accessed 04:12, May 18, 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) = -0.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 870.17 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.43E-022 (Modified Grain method) Subcooled liquid VP: 3.81E-018 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): 502.4 log Kow used: -0.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.453e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.91E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.435E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.86 (KowWin est) Log Kaw used: -27.549 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2263 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0038 (months ) Biowin4 (Primary Survey Model) : 3.7701 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2335 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0722 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): 5.08E-016 Pa (3.81E-018 mm Hg) Log Koa (Koawin est ): 26.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.91E+009 Octanol/air (Koa) model: 1.2E+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 = 170.7030 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.752 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 : 1.999E+004 Log Koc: 4.301 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: -0.86 (estimated) Volatilization from Water: Henry LC: 6.91E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.764E+026 hours (7.35E+024 days) Half-Life from Model Lake : 1.924E+027 hours (8.018E+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 5.97e-011 1.5 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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