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3-(Cyclohexylamino)-1-phenyl-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile
c1ccc(cc1)c2c3c(c(c(n2)NC4CCCCC4)C#N)CCCC3
InChI=1S/C22H25N3/c23-15-20-18-13-7-8-14-19(18)21(16-9-3-1-4-10-16)25-22(20)24-17-11-5-2-6-12-17/h1,3-4,9-10,17H,2,5-8,11-14H2,(H,24,25)
IYQXAXVVIXEIDS-UHFFFAOYSA-N
CSID:797741, http://www.chemspider.com/Chemical-Structure.797741.html (accessed 11:13, May 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) = 7.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.24 (Adapted Stein & Brown method) Melting Pt (deg C): 206.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.36E-010 (Modified Grain method) Subcooled liquid VP: 6.1E-008 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): 0.00326 log Kow used: 7.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6578 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.98E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.846E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.17 (KowWin est) Log Kaw used: -9.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7459 Biowin2 (Non-Linear Model) : 0.9133 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9075 (months ) Biowin4 (Primary Survey Model) : 3.0450 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3133 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1039 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): 8.13E-006 Pa (6.1E-008 mm Hg) Log Koa (Koawin est ): 16.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.369 Octanol/air (Koa) model: 1.27E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.4974 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.593 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.525E+004 Log Koc: 4.877 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 = 4.574 (BCF = 3.749e+004) log Kow used: 7.17 (estimated) Volatilization from Water: Henry LC: 6.98E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.527E+008 hours (6.363E+006 days) Half-Life from Model Lake : 1.666E+009 hours (6.941E+007 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.000319 5.19 1000 Water 1.25 1.44e+003 1000 Soil 42.7 2.88e+003 1000 Sediment 56.1 1.3e+004 0 Persistence Time: 6.14e+003 hr
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