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6-Carbamimidoyl-N-(1-isopropyl-1,2,3,4-tetrahydro-7-isoquinolinyl)-2-naphthamide
CC(C)C1C2=C(CCN1)C=CC(=C2)NC(=O)C3=CC4=C(C=C3)C=C(C=C4)C(=N)N
InChI=1S/C24H26N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14,22,27H,9-10H2,1-2H3,(H3,25,26)(H,28,29)
DARQQJKHXPXSRO-UHFFFAOYSA-N
CSID:9467105, http://www.chemspider.com/Chemical-Structure.9467105.html (accessed 11:34, May 13, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.17 (Adapted Stein & Brown method) Melting Pt (deg C): 267.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.33E-014 (Modified Grain method) Subcooled liquid VP: 2.47E-011 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): 1.904 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.86 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 : 1.29E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.424E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -16.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.128 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9275 Biowin2 (Non-Linear Model) : 0.7894 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3153 (weeks-months) Biowin4 (Primary Survey Model) : 3.5388 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2079 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8732 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): 3.29E-009 Pa (2.47E-011 mm Hg) Log Koa (Koawin est ): 20.128 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 911 Octanol/air (Koa) model: 3.3E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 309.8525 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.854 Min Ozone Reaction: OVERALL Ozone Rate Constant = 8.203750 E-17 cm3/molecule-sec Half-Life = 0.140 Days (at 7E11 mol/cm3) Half-Life = 3.353 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.289E+006 Log Koc: 6.110 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 = 2.266 (BCF = 184.6) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 1.29E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.923E+014 hours (3.718E+013 days) Half-Life from Model Lake : 9.734E+015 hours (4.056E+014 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 6.3e-007 0.664 1000 Water 11.1 900 1000 Soil 87 1.8e+003 1000 Sediment 1.85 8.1e+003 0 Persistence Time: 1.87e+003 hr
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