Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(2R,6R)-4-(2-{[5,6-Dimethoxy-2-(methoxycarbonyl)-1H-indol-3-yl]amino}-2-oxoethyl)-2,6-dimethylmorpholin-4-ium
C[C@@H]1C[NH+](C[C@H](O1)C)CC(=O)Nc2c3cc(c(cc3[nH]c2C(=O)OC)OC)OC
InChI=1S/C20H27N3O6/c1-11-8-23(9-12(2)29-11)10-17(24)22-18-13-6-15(26-3)16(27-4)7-14(13)21-19(18)20(25)28-5/h6-7,11-12,21H,8-10H2,1-5H3,(H,22,24)/p+1/t11-,12-/m1/s1
KLZNSUPOTOFKTI-VXGBXAGGSA-O
CSID:1484213, http://www.chemspider.com/Chemical-Structure.1484213.html (accessed 17:59, May 21, 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) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.14 (Adapted Stein & Brown method) Melting Pt (deg C): 252.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.02E-013 (Modified Grain method) Subcooled liquid VP: 1.8E-010 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): 720.6 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9502.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.457E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -18.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.652 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6500 Biowin2 (Non-Linear Model) : 0.9462 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0095 (months ) Biowin4 (Primary Survey Model) : 3.5537 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4156 Biowin6 (MITI Non-Linear Model): 0.0404 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2599 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): 2.4E-008 Pa (1.8E-010 mm Hg) Log Koa (Koawin est ): 19.652 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 125 Octanol/air (Koa) model: 1.1E+007 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 = 325.2057 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.681 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 : 884.4 Log Koc: 2.947 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.70 (estimated) Volatilization from Water: Henry LC: 2.73E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.318E+017 hours (1.799E+016 days) Half-Life from Model Lake : 4.711E+018 hours (1.963E+017 days) Removal In Wastewater Treatment: Total removal: 1.87 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 2.55e-010 0.789 1000 Water 46.1 1.44e+003 1000 Soil 53.8 2.88e+003 1000 Sediment 0.0941 1.3e+004 0 Persistence Time: 1.23e+003 hr
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