Try beta.chemspider
- 2 of 2 defined stereocentres
N-{4-[(2S,15R)-15-{[Formyl(hydroxy)amino]methyl}-3,16-dioxo-1,4-diazacyclohexadecan-2-yl]butyl}acetamide
O=CN(O)C[C@@H]1C(=O)N[C@H](C(=O)NCCCCCCCCCC1)CCCCNC(=O)C
InChI=1S/C22H40N4O5/c1-18(28)23-14-11-9-13-20-22(30)24-15-10-7-5-3-2-4-6-8-12-19(21(29)25-20)16-26(31)17-27/h17,19-20,31H,2-16H2,1H3,(H,23,28)(H,24,30)(H,25,29)/t19-,20+/m1/s1
GDWCINKYZMZGPX-UXHICEINSA-N
CSID:9925750, http://www.chemspider.com/Chemical-Structure.9925750.html (accessed 05:05, Apr 27, 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) = 0.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 783.46 (Adapted Stein & Brown method) Melting Pt (deg C): 345.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-023 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 631.3 log Kow used: 0.51 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.664E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.51 (KowWin est) Log Kaw used: -22.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.634 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1682 Biowin2 (Non-Linear Model) : 0.9920 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0629 (months ) Biowin4 (Primary Survey Model) : 3.8284 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2509 Biowin6 (MITI Non-Linear Model): 0.0369 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9384 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): 2.36E-017 Pa (1.77E-019 mm Hg) Log Koa (Koawin est ): 22.634 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27E+011 Octanol/air (Koa) model: 1.06E+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 = 107.5286 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.194 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 : 1.759E+005 Log Koc: 5.245 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: 1.84E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.679E+020 hours (2.783E+019 days) Half-Life from Model Lake : 7.286E+021 hours (3.036E+020 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 0.000319 2.39 1000 Water 47.3 1.44e+003 1000 Soil 52.6 2.88e+003 1000 Sediment 0.0948 1.3e+004 0 Persistence Time: 1.21e+003 hr
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