Try beta.chemspider
6-(1,2,3,4-Tetrahydro-6-isoquinolinylethynyl)-2-naphthalenecarboximidamide
[H]/N=C(/c1ccc2cc(ccc2c1)C#Cc3ccc4c(c3)CCNC4)\N
InChI=1S/C22H19N3/c23-22(24)20-8-7-17-11-15(3-5-18(17)13-20)1-2-16-4-6-21-14-25-10-9-19(21)12-16/h3-8,11-13,25H,9-10,14H2,(H3,23,24)
ACKRFKIRNILEQJ-UHFFFAOYSA-N
CSID:2280084, http://www.chemspider.com/Chemical-Structure.2280084.html (accessed 10:17, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.90 (Adapted Stein & Brown method) Melting Pt (deg C): 222.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.83E-011 (Modified Grain method) Subcooled liquid VP: 7.63E-009 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): 5.894 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8217 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.235E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -13.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8011 Biowin2 (Non-Linear Model) : 0.5187 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4296 (weeks-months) Biowin4 (Primary Survey Model) : 3.3530 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2404 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0946 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): 1.02E-006 Pa (7.63E-009 mm Hg) Log Koa (Koawin est ): 16.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.95 Octanol/air (Koa) model: 1.31E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.4186 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.842 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.432000 E-17 cm3/molecule-sec Half-Life = 2.653 Days (at 7E11 mol/cm3) Half-Life = 63.667 Hrs Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.378E+006 Log Koc: 6.731 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 = 2.157 (BCF = 143.7) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 2.35E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.494E+011 hours (1.873E+010 days) Half-Life from Model Lake : 4.903E+012 hours (2.043E+011 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 2.96e-006 1.64 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.35 8.1e+003 0 Persistence Time: 1.86e+003 hr
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