Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-2-{1-[(Dimethylamino)methyl]-2-hydroxy-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl}-2-hydroxybutanoic acid
CC[C@](c1cc-2n(c(=O)c1CO)Cc3c2nc4ccc(c(c4c3)CN(C)C)O)(C(=O)O)O
InChI=1S/C23H25N3O6/c1-4-23(32,22(30)31)16-8-18-20-12(9-26(18)21(29)15(16)11-27)7-13-14(10-25(2)3)19(28)6-5-17(13)24-20/h5-8,27-28,32H,4,9-11H2,1-3H3,(H,30,31)/t23-/m0/s1
DPQJTQJZJNYUEC-QHCPKHFHSA-N
CSID:159229, http://www.chemspider.com/Chemical-Structure.159229.html (accessed 08:35, Apr 26, 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) = 0.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 725.24 (Adapted Stein & Brown method) Melting Pt (deg C): 339.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.37E-022 (Modified Grain method) Subcooled liquid VP: 2.42E-018 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): 268.9 log Kow used: 0.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7022e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Phenols-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.46E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.370E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.09 (KowWin est) Log Kaw used: -25.651 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.741 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7065 Biowin2 (Non-Linear Model) : 0.1398 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2878 (weeks-months) Biowin4 (Primary Survey Model) : 3.5324 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0598 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3018 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): 3.23E-016 Pa (2.42E-018 mm Hg) Log Koa (Koawin est ): 25.741 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.3E+009 Octanol/air (Koa) model: 1.35E+013 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 = 266.6946 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.876 Min Ozone Reaction: OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.148 Min 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 : 166.7 Log Koc: 2.222 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: 0.09 (estimated) Volatilization from Water: Henry LC: 5.46E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.248E+024 hours (9.366E+022 days) Half-Life from Model Lake : 2.452E+025 hours (1.022E+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 8.24e-009 0.189 1000 Water 45.6 900 1000 Soil 54.3 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 984 hr
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