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4-[(4-Benzyl-1-piperidinyl)(1-benzyl-1H-tetrazol-5-yl)methyl]pyridine
c1ccc(cc1)CC2CCN(CC2)C(c3ccncc3)c4nnnn4Cc5ccccc5
InChI=1S/C26H28N6/c1-3-7-21(8-4-1)19-22-13-17-31(18-14-22)25(24-11-15-27-16-12-24)26-28-29-30-32(26)20-23-9-5-2-6-10-23/h1-12,15-16,22,25H,13-14,17-20H2
DCHNIWDRZQBBEG-UHFFFAOYSA-N
CSID:2480248, http://www.chemspider.com/Chemical-Structure.2480248.html (accessed 16:58, Apr 27, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.97 (Adapted Stein & Brown method) Melting Pt (deg C): 238.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.02E-012 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 82.94 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.73E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.381E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -12.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.920 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4964 Biowin2 (Non-Linear Model) : 0.0626 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7612 (months ) Biowin4 (Primary Survey Model) : 2.8697 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5840 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0340 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): 1.36E-007 Pa (1.02E-009 mm Hg) Log Koa (Koawin est ): 16.920 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.1 Octanol/air (Koa) model: 2.04E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.7342 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.029 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.859E+008 Log Koc: 8.687 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 = 2.656 (BCF = 453.2) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 6.73E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.793E+011 hours (7.469E+009 days) Half-Life from Model Lake : 1.955E+012 hours (8.148E+010 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 4.18e-005 2.06 1000 Water 7.96 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 5.66 1.3e+004 0 Persistence Time: 3.03e+003 hr
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