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- 1 of 1 defined stereocentres
Methyl N-[(5-hydroxypentyl)carbamoyl]-L-phenylalaninate
COC(=O)[C@H](Cc1ccccc1)NC(=O)NCCCCCO
InChI=1S/C16H24N2O4/c1-22-15(20)14(12-13-8-4-2-5-9-13)18-16(21)17-10-6-3-7-11-19/h2,4-5,8-9,14,19H,3,6-7,10-12H2,1H3,(H2,17,18,21)/t14-/m0/s1
KTHLHTHHNHRLAO-AWEZNQCLSA-N
CSID:1432181, http://www.chemspider.com/Chemical-Structure.1432181.html (accessed 11:51, 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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.40 (Adapted Stein & Brown method) Melting Pt (deg C): 189.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.21E-011 (Modified Grain method) Subcooled liquid VP: 2.77E-009 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): 197.8 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4729.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.069E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -13.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.420 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1164 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7650 (weeks ) Biowin4 (Primary Survey Model) : 3.6976 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4818 Biowin6 (MITI Non-Linear Model): 0.4053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6445 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): 3.69E-007 Pa (2.77E-009 mm Hg) Log Koa (Koawin est ): 15.420 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.12 Octanol/air (Koa) model: 646 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.3545 E-12 cm3/molecule-sec Half-Life = 0.439 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.270 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 198.2 Log Koc: 2.297 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.222 (BCF = 1.669) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 1.02E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.008E+012 hours (4.2E+010 days) Half-Life from Model Lake : 1.1E+013 hours (4.582E+011 days) Removal In Wastewater Treatment: Total removal: 2.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.19 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 7.94e-006 10.5 1000 Water 22.4 360 1000 Soil 77.6 720 1000 Sediment 0.0825 3.24e+003 0 Persistence Time: 714 hr
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