Try beta.chemspider
1-(4-Pyridinyl)-1,2,3,4-tetrahydroisoquinoline
c1ccc2c(c1)CCNC2c3ccncc3
InChI=1S/C14H14N2/c1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12/h1-6,8-9,14,16H,7,10H2
JFKYAEYYDOTEBD-UHFFFAOYSA-N
CSID:2070953, http://www.chemspider.com/Chemical-Structure.2070953.html (accessed 00:09, Apr 27, 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) = 2.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.18 (Adapted Stein & Brown method) Melting Pt (deg C): 123.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-005 (Modified Grain method) Subcooled liquid VP: 0.000181 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): 1.054e+005 log Kow used: 2.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13687 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.90E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.014E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.19 (KowWin est) Log Kaw used: -8.550 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7014 Biowin2 (Non-Linear Model) : 0.5179 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4699 (weeks-months) Biowin4 (Primary Survey Model) : 3.5004 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1064 Biowin6 (MITI Non-Linear Model): 0.0496 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6823 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): 0.0241 Pa (0.000181 mm Hg) Log Koa (Koawin est ): 10.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000124 Octanol/air (Koa) model: 0.0135 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00447 Mackay model : 0.00985 Octanol/air (Koa) model: 0.519 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.5831 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.289 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00716 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.999E+004 Log Koc: 4.602 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 = 0.989 (BCF = 9.746) log Kow used: 2.19 (estimated) Volatilization from Water: Henry LC: 6.9E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.23E+007 hours (5.127E+005 days) Half-Life from Model Lake : 1.342E+008 hours (5.593E+006 days) Removal In Wastewater Treatment: Total removal: 2.46 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.37 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 0.000621 2.58 1000 Water 19.9 900 1000 Soil 80 1.8e+003 1000 Sediment 0.0983 8.1e+003 0 Persistence Time: 1.51e+003 hr
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