- 3 of 3 defined stereocentres
N-{(2R)-3-Sulfanyl-2-[(1R)-1,2,3,4-tetrahydro-1-naphthalenyl]propanoyl}-L-tryptophan
C1C[C@@H](C2=CC=CC=C2C1)[C@@H](CS)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O
InChI=1S/C24H26N2O3S/c27-23(20(14-30)19-10-5-7-15-6-1-2-8-17(15)19)26-22(24(28)29)12-16-13-25-21-11-4-3-9-18(16)21/h1-4,6,8-9,11,13,19-20,22,25,30H,5,7,10,12,14H2,(H,26,27)(H,28,29)/t19-,20+,22-/m0/s1
NEVHGNNWXYABCA-VWPQPMDRSA-N
CSID:9234089, http://www.chemspider.com/Chemical-Structure.9234089.html (accessed 13:35, Mar 29, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.81 (Adapted Stein & Brown method) Melting Pt (deg C): 290.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-015 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 0.1041 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.51714 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 : 2.78E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.278E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -16.944 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9932 Biowin2 (Non-Linear Model) : 0.8884 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3512 (weeks-months) Biowin4 (Primary Survey Model) : 3.6235 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2968 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2746 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): 1.81E-010 Pa (1.36E-012 mm Hg) Log Koa (Koawin est ): 22.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+004 Octanol/air (Koa) model: 2.54E+009 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 = 296.7314 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.953 Min 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 : 4.887E+005 Log Koc: 5.689 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 = 0.750 (BCF = 5.623) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 2.78E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.329E+015 hours (1.804E+014 days) Half-Life from Model Lake : 4.723E+016 hours (1.968E+015 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 2.29e-006 0.865 1000 Water 7.79 900 1000 Soil 71.5 1.8e+003 1000 Sediment 20.7 8.1e+003 0 Persistence Time: 2.3e+003 hr
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