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- 2 of 2 defined stereocentres
Benzyl (2S)-2-{2-[(2S)-1-(benzyloxy)-1-oxo-2-propanyl]-2H-tetrazol-5-yl}-1-pyrrolidinecarboxylate
C[C@@H](C(=O)OCc1ccccc1)n2nc(nn2)[C@@H]3CCCN3C(=O)OCc4ccccc4
InChI=1S/C23H25N5O4/c1-17(22(29)31-15-18-9-4-2-5-10-18)28-25-21(24-26-28)20-13-8-14-27(20)23(30)32-16-19-11-6-3-7-12-19/h2-7,9-12,17,20H,8,13-16H2,1H3/t17-,20-/m0/s1
CTOJUTZJTIAACJ-PXNSSMCTSA-N
CSID:116368, http://www.chemspider.com/Chemical-Structure.116368.html (accessed 06:32, Apr 25, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.10 (Adapted Stein & Brown method) Melting Pt (deg C): 223.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.98E-011 (Modified Grain method) Subcooled liquid VP: 6.71E-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): 3.299 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.715 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.97E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.650E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -13.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0501 Biowin2 (Non-Linear Model) : 0.9960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3743 (weeks-months) Biowin4 (Primary Survey Model) : 3.6518 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3132 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0970 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): 8.95E-007 Pa (6.71E-009 mm Hg) Log Koa (Koawin est ): 16.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.35 Octanol/air (Koa) model: 1.67E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.1505 E-12 cm3/molecule-sec Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.364 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.205E+006 Log Koc: 6.343 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.039E-001 L/mol-sec Kb Half-Life at pH 8: 77.194 days Kb Half-Life at pH 7: 2.113 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.776 (BCF = 59.72) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 5.97E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.047E+012 hours (8.527E+010 days) Half-Life from Model Lake : 2.233E+013 hours (9.303E+011 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 8.82e-007 6.73 1000 Water 12.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.457 8.1e+003 0 Persistence Time: 1.81e+003 hr
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