Try beta.chemspider
- 1 of 1 defined stereocentres
2-Bromo-N-{[(4S)-4-ethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl]methyl}acetamide
CC[C@@]1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccc(cc5c4)CNC(=O)CBr)O
InChI=1S/C23H20BrN3O5/c1-2-23(31)16-7-18-20-14(10-27(18)21(29)15(16)11-32-22(23)30)6-13-5-12(3-4-17(13)26-20)9-25-19(28)8-24/h3-7,31H,2,8-11H2,1H3,(H,25,28)/t23-/m0/s1
XLVWWPMMOJIPKB-QHCPKHFHSA-N
CSID:110206, http://www.chemspider.com/Chemical-Structure.110206.html (accessed 16:18, Apr 24, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 723.13 (Adapted Stein & Brown method) Melting Pt (deg C): 316.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.69E-021 (Modified Grain method) Subcooled liquid VP: 1.67E-017 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): 54.4 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 119.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Haloacetamides Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.27E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.047E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -14.591 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.911 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8747 Biowin2 (Non-Linear Model) : 0.3161 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9465 (months ) Biowin4 (Primary Survey Model) : 3.6505 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2100 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7122 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): 2.23E-015 Pa (1.67E-017 mm Hg) Log Koa (Koawin est ): 15.911 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E+009 Octanol/air (Koa) model: 2E+003 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 = 453.7248 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.973 Min Ozone Reaction: OVERALL Ozone Rate Constant = 73.709999 E-17 cm3/molecule-sec Half-Life = 0.016 Days (at 7E11 mol/cm3) Half-Life = 22.388 Min 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 : 3699 Log Koc: 3.568 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 = 0.319 (BCF = 2.084) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 6.27E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.085E+013 hours (8.686E+011 days) Half-Life from Model Lake : 2.274E+014 hours (9.475E+012 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.0128 0.225 1000 Water 45.2 1.44e+003 1000 Soil 54.7 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 836 hr
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