- 2 of 2 defined stereocentres
N-[(Benzyloxy)carbonyl]-D-phenylalanyl-D-valine
O=C(O)[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)Cc2ccccc2)C(C)C
InChI=1S/C22H26N2O5/c1-15(2)19(21(26)27)24-20(25)18(13-16-9-5-3-6-10-16)23-22(28)29-14-17-11-7-4-8-12-17/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)/t18-,19-/m1/s1
AJQYZRHQCXCROF-RTBURBONSA-N
CSID:5360494, http://www.chemspider.com/Chemical-Structure.5360494.html (accessed 02:37, Sep 22, 2023)
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) = 3.26 Log Kow (Exper. database match) = 2.88 Exper. Ref: Hansch,C & Leo,A (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.64 (Adapted Stein & Brown method) Melting Pt (deg C): 250.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.35E-013 (Modified Grain method) Subcooled liquid VP: 2.35E-010 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): 10.87 log Kow used: 2.88 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 172.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.027E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (exp database) Log Kaw used: -12.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2311 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5515 (weeks-months) Biowin4 (Primary Survey Model) : 3.9987 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3894 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8488 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): 3.13E-008 Pa (2.35E-010 mm Hg) Log Koa (Koawin est ): 15.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 95.7 Octanol/air (Koa) model: 1.66E+003 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 = 50.0166 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.566 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 : 1.442E+004 Log Koc: 4.159 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: 2.88 (expkow database) Volatilization from Water: Henry LC: 2.75E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.25E+011 hours (1.771E+010 days) Half-Life from Model Lake : 4.636E+012 hours (1.932E+011 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 0.000136 5.13 1000 Water 13.4 900 1000 Soil 86.4 1.8e+003 1000 Sediment 0.234 8.1e+003 0 Persistence Time: 1.76e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight