Try beta.chemspider
- 3 of 3 defined stereocentres
N-[(2S)-1-({(2S)-4-Hydroxy-3-oxo-1-[(3S)-2-oxo-3-pyrrolidinyl]-2-butanyl}amino)-4-methyl-1-oxo-2-pentanyl]-4-methoxy-1H-indole-2-carboxamide
O=C(c2cc1c(OC)cccc1n2)N[C@H](C(=O)N[C@H](C(=O)CO)C[C@H]3C(=O)NCC3)CC(C)C
InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
QDIMHKWNHMVDJB-WBAXXEDZSA-N
CSID:9736673, http://www.chemspider.com/Chemical-Structure.9736673.html (accessed 23:24, Jun 16, 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) = 1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 812.89 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-024 (Modified Grain method) Subcooled liquid VP: 1.89E-020 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): 120.8 log Kow used: 1.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.894E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.11 (KowWin est) Log Kaw used: -22.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4505 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0716 (months ) Biowin4 (Primary Survey Model) : 3.9666 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2425 Biowin6 (MITI Non-Linear Model): 0.0315 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1892 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): 2.52E-018 Pa (1.89E-020 mm Hg) Log Koa (Koawin est ): 23.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E+012 Octanol/air (Koa) model: 6.9E+010 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 = 263.2946 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.249 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 : 442.9 Log Koc: 2.646 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 = -0.495 (BCF = 0.3199) log Kow used: 1.11 (estimated) Volatilization from Water: Henry LC: 1.12E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.136E+021 hours (4.735E+019 days) Half-Life from Model Lake : 1.24E+022 hours (5.165E+020 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.00168 0.975 1000 Water 42 1.44e+003 1000 Soil 57.9 2.88e+003 1000 Sediment 0.0922 1.3e+004 0 Persistence Time: 1.29e+003 hr
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