Try beta.chemspider
- 2 of 2 defined stereocentres
N-[(Benzyloxy)carbonyl]-D-phenylalanyl-D-phenylalanine
c1ccc(cc1)C[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)NC(=O)OCc3ccccc3
InChI=1S/C26H26N2O5/c29-24(27-23(25(30)31)17-20-12-6-2-7-13-20)22(16-19-10-4-1-5-11-19)28-26(32)33-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2,(H,27,29)(H,28,32)(H,30,31)/t22-,23-/m1/s1
JNRHNGGTJOBXHL-DHIUTWEWSA-N
CSID:2277652, http://www.chemspider.com/Chemical-Structure.2277652.html (accessed 23:54, Jun 5, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.58 (Adapted Stein & Brown method) Melting Pt (deg C): 282.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.6E-015 (Modified Grain method) Subcooled liquid VP: 3.9E-012 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): 0.5354 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0328 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.145E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -14.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3910 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3925 (weeks-months) Biowin4 (Primary Survey Model) : 3.8658 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4971 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9045 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): 5.2E-010 Pa (3.9E-012 mm Hg) Log Koa (Koawin est ): 18.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.77E+003 Octanol/air (Koa) model: 5.47E+005 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 = 53.2898 E-12 cm3/molecule-sec Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.409 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 : 1.992E+005 Log Koc: 5.299 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.992E-004 L/mol-sec Kb Half-Life at pH 8: 31.412 years Kb Half-Life at pH 7: 314.117 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 1.26E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.819E+012 hours (4.091E+011 days) Half-Life from Model Lake : 1.071E+014 hours (4.463E+012 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.000417 4.82 1000 Water 10.9 900 1000 Soil 86.2 1.8e+003 1000 Sediment 2.95 8.1e+003 0 Persistence Time: 1.89e+003 hr
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