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1-Phenyl-N-[(1-{3-[5-(4H-1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl}-4-piperidinyl)methyl]methanamine
C1CN(CCC1CNCC2=CC=CC=C2)CCCC3=CNC4=C3C=C(C=C4)N5C=NN=C5
InChI=1S/C26H32N6/c1-2-5-21(6-3-1)16-27-17-22-10-13-31(14-11-22)12-4-7-23-18-28-26-9-8-24(15-25(23)26)32-19-29-30-20-32/h1-3,5-6,8-9,15,18-20,22,27-28H,4,7,10-14,16-17H2
PSPDVKOFFOIORK-UHFFFAOYSA-N
CSID:8987770, http://www.chemspider.com/Chemical-Structure.8987770.html (accessed 04:29, Jun 6, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.67 (Adapted Stein & Brown method) Melting Pt (deg C): 260.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-013 (Modified Grain method) Subcooled liquid VP: 6.28E-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): 4.571 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.323 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.060E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -18.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6748 Biowin2 (Non-Linear Model) : 0.1402 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9689 (months ) Biowin4 (Primary Survey Model) : 2.9210 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3958 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3848 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): 8.37E-009 Pa (6.28E-011 mm Hg) Log Koa (Koawin est ): 22.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 358 Octanol/air (Koa) model: 5.2E+009 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 = 394.3654 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.528 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 2.687E+008 Log Koc: 8.429 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 = 2.596 (BCF = 394.8) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 2.2E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.509E+016 hours (2.296E+015 days) Half-Life from Model Lake : 6.01E+017 hours (2.504E+016 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 2.52e-009 0.651 1000 Water 8.09 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.77 1.3e+004 0 Persistence Time: 3e+003 hr
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