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- 2 of 2 defined stereocentres
Methyl 1-[(benzyloxy)carbonyl]-L-prolylleucinate
CC(C)C[C@@H](C(=O)OC)NC(=O)[C@@H]1CCCN1C(=O)OCC2=CC=CC=C2
InChI=1S/C20H28N2O5/c1-14(2)12-16(19(24)26-3)21-18(23)17-10-7-11-22(17)20(25)27-13-15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,7,10-13H2,1-3H3,(H,21,23)/t16-,17-/m0/s1
NCECLGUVJMKAPA-IRXDYDNUSA-N
CSID:8152414, http://www.chemspider.com/Chemical-Structure.8152414.html (accessed 09:59, Apr 24, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.44 (Adapted Stein & Brown method) Melting Pt (deg C): 193.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-009 (Modified Grain method) Subcooled liquid VP: 6.78E-008 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): 7.933 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 219.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.243E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -9.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1603 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4286 (weeks-months) Biowin4 (Primary Survey Model) : 3.9375 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0254 Biowin6 (MITI Non-Linear Model): 0.0374 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6913 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): 9.04E-006 Pa (6.78E-008 mm Hg) Log Koa (Koawin est ): 12.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.332 Octanol/air (Koa) model: 0.512 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.923 Mackay model : 0.964 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.7890 E-12 cm3/molecule-sec Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.000 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9429 Log Koc: 3.974 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec Kb Half-Life at pH 8: 638.399 years Kb Half-Life at pH 7: 6383.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.763 (BCF = 57.94) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 1.86E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.107E+007 hours (2.545E+006 days) Half-Life from Model Lake : 6.663E+008 hours (2.776E+007 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 0.00246 6 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.44 8.1e+003 0 Persistence Time: 1.8e+003 hr
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