- 2 of 2 defined stereocentres
N-(Sulfanylacetyl)-L-phenylalanyl-L-phenylalanine
c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)CS
InChI=1S/C20H22N2O4S/c23-18(13-27)21-16(11-14-7-3-1-4-8-14)19(24)22-17(20(25)26)12-15-9-5-2-6-10-15/h1-10,16-17,27H,11-13H2,(H,21,23)(H,22,24)(H,25,26)/t16-,17-/m0/s1
DPRJEBOTAKMRQV-IRXDYDNUSA-N
CSID:162614, http://www.chemspider.com/Chemical-Structure.162614.html (accessed 02:48, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.02 (Adapted Stein & Brown method) Melting Pt (deg C): 284.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.03E-015 (Modified Grain method) Subcooled liquid VP: 2.98E-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): 37.03 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2039.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.534E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -15.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4221 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4956 (weeks-months) Biowin4 (Primary Survey Model) : 3.9593 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0843 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1801 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): 3.97E-010 Pa (2.98E-012 mm Hg) Log Koa (Koawin est ): 17.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.55E+003 Octanol/air (Koa) model: 8.38E+004 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 = 78.6406 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.632 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 : 8102 Log Koc: 3.909 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: 2.34 (estimated) Volatilization from Water: Henry LC: 1.57E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.331E+013 hours (3.055E+012 days) Half-Life from Model Lake : 7.998E+014 hours (3.332E+013 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 8.27e-005 3.26 1000 Water 17.8 900 1000 Soil 82.1 1.8e+003 1000 Sediment 0.111 8.1e+003 0 Persistence Time: 1.58e+003 hr
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