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3-Amino-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile
c1cc(ccc1c2c3c(c(c(n2)N)C#N)CCCC3)F
InChI=1S/C16H14FN3/c17-11-7-5-10(6-8-11)15-13-4-2-1-3-12(13)14(9-18)16(19)20-15/h5-8H,1-4H2,(H2,19,20)
URYMFFZYNNGGSD-UHFFFAOYSA-N
CSID:1029430, http://www.chemspider.com/Chemical-Structure.1029430.html (accessed 02:04, Jul 2, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.67 (Adapted Stein & Brown method) Melting Pt (deg C): 179.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-008 (Modified Grain method) Subcooled liquid VP: 1.56E-006 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): 1.322 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 176.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.022E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -10.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1617 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6203 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1462 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2243 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3340 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): 0.000208 Pa (1.56E-006 mm Hg) Log Koa (Koawin est ): 14.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0144 Octanol/air (Koa) model: 107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.343 Mackay model : 0.536 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.6372 E-12 cm3/molecule-sec Half-Life = 0.518 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.219 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.439 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.92E+004 Log Koc: 4.283 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 = 2.808 (BCF = 642.6) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 2.04E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.692E+008 hours (1.955E+007 days) Half-Life from Model Lake : 5.119E+009 hours (2.133E+008 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 5.44e-006 12.4 1000 Water 3.51 4.32e+003 1000 Soil 90.3 8.64e+003 1000 Sediment 6.18 3.89e+004 0 Persistence Time: 8.66e+003 hr
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