Try beta.chemspider
- 2 of 3 defined stereocentres
1-{2-[2-(Hydroxyamino)-2-oxoethyl]pentanoyl}-L-prolyl-L-valine
O=C(N[C@H](C(=O)O)C(C)C)[C@H]1N(C(=O)C(CC(=O)NO)CCC)CCC1
InChI=1S/C17H29N3O6/c1-4-6-11(9-13(21)19-26)16(23)20-8-5-7-12(20)15(22)18-14(10(2)3)17(24)25/h10-12,14,26H,4-9H2,1-3H3,(H,18,22)(H,19,21)(H,24,25)/t11?,12-,14-/m0/s1
QBLFFOHVDMBOPS-WGIUUAEBSA-N
CSID:8039900, http://www.chemspider.com/Chemical-Structure.8039900.html (accessed 13:10, Apr 28, 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) = -0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.68 (Adapted Stein & Brown method) Melting Pt (deg C): 283.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-018 (Modified Grain method) Subcooled liquid VP: 3.12E-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): 539.6 log Kow used: -0.45 (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 : 1.45E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.840E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.45 (KowWin est) Log Kaw used: -20.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0637 Biowin2 (Non-Linear Model) : 0.9772 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6345 (weeks-months) Biowin4 (Primary Survey Model) : 4.1083 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1106 Biowin6 (MITI Non-Linear Model): 0.0250 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0918 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-013 Pa (3.12E-015 mm Hg) Log Koa (Koawin est ): 19.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.21E+006 Octanol/air (Koa) model: 1.47E+007 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 = 63.5688 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.019 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 : 2375 Log Koc: 3.376 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: -0.45 (estimated) Volatilization from Water: Henry LC: 1.45E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.782E+018 hours (3.242E+017 days) Half-Life from Model Lake : 8.489E+019 hours (3.537E+018 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 1.18e-006 4.04 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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