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2-[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]-5,6,7,8-tetrahydroisoquinolinium
O=C(c1ccc(OC)c(OC)c1)C[n+]2ccc3c(c2)CCCC3
InChI=1S/C19H22NO3/c1-22-18-8-7-15(11-19(18)23-2)17(21)13-20-10-9-14-5-3-4-6-16(14)12-20/h7-12H,3-6,13H2,1-2H3/q+1
HKJCFHFDRKUBIX-UHFFFAOYSA-N
CSID:7168654, http://www.chemspider.com/Chemical-Structure.7168654.html (accessed 00:46, Apr 30, 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) = -1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.61 (Adapted Stein & Brown method) Melting Pt (deg C): 241.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-012 (Modified Grain method) Subcooled liquid VP: 7.32E-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): 4.526e+005 log Kow used: -1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0543 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.024E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.92 (KowWin est) Log Kaw used: -12.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8695 Biowin2 (Non-Linear Model) : 0.9319 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3701 (weeks-months) Biowin4 (Primary Survey Model) : 3.5291 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4603 Biowin6 (MITI Non-Linear Model): 0.2580 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6446 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): 9.76E-008 Pa (7.32E-010 mm Hg) Log Koa (Koawin est ): 10.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.7 Octanol/air (Koa) model: 0.00638 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.338 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.7598 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.835 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.234371 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.213 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6783 Log Koc: 3.831 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: -1.92 (estimated) Volatilization from Water: Henry LC: 1.13E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.158E+010 hours (3.816E+009 days) Half-Life from Model Lake : 9.99E+011 hours (4.163E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000308 0.425 1000 Water 46.5 900 1000 Soil 53.4 1.8e+003 1000 Sediment 0.0893 8.1e+003 0 Persistence Time: 967 hr
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