- 4 of 4 defined stereocentres
5-Chloro-N-{(2S,3R)-4-[(3R,4S)-3,4-dihydroxy-1-pyrrolidinyl]-3-hydroxy-4-oxo-1-phenyl-2-butanyl}-1H-indole-2-carboxamide
c1ccc(cc1)C[C@@H]([C@H](C(=O)N2C[C@H]([C@H](C2)O)O)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl
InChI=1S/C23H24ClN3O5/c24-15-6-7-16-14(9-15)10-18(25-16)22(31)26-17(8-13-4-2-1-3-5-13)21(30)23(32)27-11-19(28)20(29)12-27/h1-7,9-10,17,19-21,25,28-30H,8,11-12H2,(H,26,31)/t17-,19-,20+,21+/m0/s1
GVDRRZOORHCTAN-MJUUVYJYSA-N
CSID:4953797, http://www.chemspider.com/Chemical-Structure.4953797.html (accessed 12:38, Mar 20, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 733.32 (Adapted Stein & Brown method) Melting Pt (deg C): 321.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.65E-023 (Modified Grain method) Subcooled liquid VP: 2.13E-019 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): 483.9 log Kow used: 0.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60239 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.202E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.51 (KowWin est) Log Kaw used: -18.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4264 Biowin2 (Non-Linear Model) : 0.9963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2993 (weeks-months) Biowin4 (Primary Survey Model) : 3.7573 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0739 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5590 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): 2.84E-017 Pa (2.13E-019 mm Hg) Log Koa (Koawin est ): 18.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E+011 Octanol/air (Koa) model: 1.23E+006 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 = 133.7733 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.959 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 : 2202 Log Koc: 3.343 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: 0.51 (estimated) Volatilization from Water: Henry LC: 1.58E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.93E+016 hours (3.304E+015 days) Half-Life from Model Lake : 8.65E+017 hours (3.604E+016 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.124 1.92 1000 Water 50.4 900 1000 Soil 49.4 1.8e+003 1000 Sediment 0.0997 8.1e+003 0 Persistence Time: 649 hr
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