Try beta.chemspider
1-Phenyl-3-(1-piperazinyl)isoquinoline
c1ccc(cc1)c2c3ccccc3cc(n2)N4CCNCC4
InChI=1S/C19H19N3/c1-2-6-15(7-3-1)19-17-9-5-4-8-16(17)14-18(21-19)22-12-10-20-11-13-22/h1-9,14,20H,10-13H2
BHHDTFRLKOTSKW-UHFFFAOYSA-N
CSID:2310140, http://www.chemspider.com/Chemical-Structure.2310140.html (accessed 15:39, Apr 24, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.89 (Adapted Stein & Brown method) Melting Pt (deg C): 193.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.69E-009 (Modified Grain method) Subcooled liquid VP: 2.79E-007 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): 45.44 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4624.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.930E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -11.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6864 Biowin2 (Non-Linear Model) : 0.3978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3513 (weeks-months) Biowin4 (Primary Survey Model) : 3.1904 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0392 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2777 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): 3.72E-005 Pa (2.79E-007 mm Hg) Log Koa (Koawin est ): 15.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0806 Octanol/air (Koa) model: 681 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.744 Mackay model : 0.866 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.2032 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.599 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.526E+005 Log Koc: 5.931 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 = 2.457 (BCF = 286.4) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 1.11E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.973E+009 hours (3.739E+008 days) Half-Life from Model Lake : 9.788E+010 hours (4.079E+009 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 4.06e-006 1.2 1000 Water 10.8 900 1000 Soil 86 1.8e+003 1000 Sediment 3.22 8.1e+003 0 Persistence Time: 1.9e+003 hr
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