Try beta.chemspider
- 3 of 3 defined stereocentres
[(2-{(2S,4S)-2-{[(2R)-2-(Methoxycarbonyl)-1-pyrrolidinyl]carbonyl}-4-[(2-pyrazinylcarbonyl)amino]-1-piperidinyl}-2-oxoethyl)sulfanyl]acetic acid
O=C(OC)[C@@H]3N(C(=O)[C@H]2N(C(=O)CSCC(=O)O)CC[C@H](NC(=O)c1nccnc1)C2)CCC3
InChI=1S/C21H27N5O7S/c1-33-21(32)15-3-2-7-26(15)20(31)16-9-13(24-19(30)14-10-22-5-6-23-14)4-8-25(16)17(27)11-34-12-18(28)29/h5-6,10,13,15-16H,2-4,7-9,11-12H2,1H3,(H,24,30)(H,28,29)/t13-,15+,16-/m0/s1
IRPNWFYSJYMFGD-IMJJTQAJSA-N
CSID:5460407, http://www.chemspider.com/Chemical-Structure.5460407.html (accessed 09:54, May 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) = -0.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 736.36 (Adapted Stein & Brown method) Melting Pt (deg C): 323.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.62E-018 (Modified Grain method) Subcooled liquid VP: 1.76E-014 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): 140.2 log Kow used: -0.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.530E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.66 (KowWin est) Log Kaw used: -26.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3899 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4507 (weeks-months) Biowin4 (Primary Survey Model) : 4.3665 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4282 Biowin6 (MITI Non-Linear Model): 0.0386 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4245 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): 2.35E-012 Pa (1.76E-014 mm Hg) Log Koa (Koawin est ): 25.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.28E+006 Octanol/air (Koa) model: 9.73E+012 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 = 85.8141 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.496 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 67.31 Log Koc: 1.828 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.735E-003 L/mol-sec Kb Half-Life at pH 8: 12.656 years Kb Half-Life at pH 7: 126.559 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.66 (estimated) Volatilization from Water: Henry LC: 1.35E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.635E+024 hours (4.014E+023 days) Half-Life from Model Lake : 1.051E+026 hours (4.379E+024 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.52e-013 2.99 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 975 hr
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