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- 2 of 3 defined stereocentres
N-{[1-(4-Methoxyphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-L-alanyl-L-valine
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)C1CC(=O)N(C1)c2ccc(cc2)OC
InChI=1S/C20H27N3O6/c1-11(2)17(20(27)28)22-18(25)12(3)21-19(26)13-9-16(24)23(10-13)14-5-7-15(29-4)8-6-14/h5-8,11-13,17H,9-10H2,1-4H3,(H,21,26)(H,22,25)(H,27,28)/t12-,13?,17-/m0/s1
AGQVRXPHJKLPRF-NKGYKZILSA-N
CSID:17470471, http://www.chemspider.com/Chemical-Structure.17470471.html (accessed 08:00, Apr 23, 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) = 0.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.96 (Adapted Stein & Brown method) Melting Pt (deg C): 296.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.8E-016 (Modified Grain method) Subcooled liquid VP: 6.09E-013 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): 1361 log Kow used: 0.37 (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: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.09E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.273E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.37 (KowWin est) Log Kaw used: -18.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3896 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4470 (weeks-months) Biowin4 (Primary Survey Model) : 4.3417 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1966 Biowin6 (MITI Non-Linear Model): 0.0304 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9009 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): 8.12E-011 Pa (6.09E-013 mm Hg) Log Koa (Koawin est ): 18.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.69E+004 Octanol/air (Koa) model: 1.99E+006 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 = 55.9266 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.295 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 : 508.2 Log Koc: 2.706 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: 0.37 (estimated) Volatilization from Water: Henry LC: 7.09E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.663E+017 hours (6.928E+015 days) Half-Life from Model Lake : 1.814E+018 hours (7.558E+016 days) Removal In Wastewater Treatment: Total removal: 1.86 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 3.14e-007 4.59 1000 Water 44.9 900 1000 Soil 55 1.8e+003 1000 Sediment 0.0882 8.1e+003 0 Persistence Time: 993 hr
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