Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(1R)-6,7-Diethoxy-1-(4-oxo-4H-chromen-3-yl)-1,2,3,4-tetrahydroisoquinolinium
O=C\1c4c(O/C=C/1[C@H]3c2cc(OCC)c(OCC)cc2CC[NH2+]3)cccc4
InChI=1S/C22H23NO4/c1-3-25-19-11-14-9-10-23-21(16(14)12-20(19)26-4-2)17-13-27-18-8-6-5-7-15(18)22(17)24/h5-8,11-13,21,23H,3-4,9-10H2,1-2H3/p+1/t21-/m1/s1
BRNMQWNJLZTXNN-OAQYLSRUSA-O
CSID:5419841, http://www.chemspider.com/Chemical-Structure.5419841.html (accessed 19:45, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.53 (Adapted Stein & Brown method) Melting Pt (deg C): 211.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-010 (Modified Grain method) Subcooled liquid VP: 2.99E-008 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): 31.28 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55863 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.92E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.735E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -11.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1846 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1444 (months ) Biowin4 (Primary Survey Model) : 3.5044 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4711 Biowin6 (MITI Non-Linear Model): 0.1846 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1935 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): 3.99E-006 Pa (2.99E-008 mm Hg) Log Koa (Koawin est ): 15.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.753 Octanol/air (Koa) model: 499 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.8607 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.609 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.455E+004 Log Koc: 4.872 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 = 1.355 (BCF = 22.66) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 6.92E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.617E+010 hours (6.739E+008 days) Half-Life from Model Lake : 1.764E+011 hours (7.352E+009 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 1.39e-005 0.973 1000 Water 8.8 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.46 1.3e+004 0 Persistence Time: 2.88e+003 hr
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