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2-[(5-Phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinolinium
n2cc(c(c1ccccc1)n2)C[NH+]4Cc3ccccc3CC4
InChI=1S/C19H19N3/c1-2-7-16(8-3-1)19-18(12-20-21-19)14-22-11-10-15-6-4-5-9-17(15)13-22/h1-9,12H,10-11,13-14H2,(H,20,21)/p+1
WKSSKRDWXMSGDH-UHFFFAOYSA-O
CSID:5304669, http://www.chemspider.com/Chemical-Structure.5304669.html (accessed 01:26, Jul 7, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.19 (Adapted Stein & Brown method) Melting Pt (deg C): 200.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-009 (Modified Grain method) Subcooled liquid VP: 1.3E-007 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): 300.1 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.806 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.09E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.347E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -9.604 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.744 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5873 Biowin2 (Non-Linear Model) : 0.2794 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2520 (weeks-months) Biowin4 (Primary Survey Model) : 3.0786 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2988 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2314 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): 1.73E-005 Pa (1.3E-007 mm Hg) Log Koa (Koawin est ): 12.744 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.173 Octanol/air (Koa) model: 1.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.862 Mackay model : 0.933 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.4016 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.762 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.205E+005 Log Koc: 5.081 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 = 1.718 (BCF = 52.22) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 6.09E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.635E+008 hours (6.814E+006 days) Half-Life from Model Lake : 1.784E+009 hours (7.434E+007 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 0.000459 1.52 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.388 8.1e+003 0 Persistence Time: 1.79e+003 hr
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