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4-{(4-Benzyl-1-piperazinyl)[1-(2-phenylethyl)-1H-tetrazol-5-yl]methyl}-N,N-dimethylaniline
CN(C)c1ccc(cc1)C(c2nnnn2CCc3ccccc3)N4CCN(CC4)Cc5ccccc5
InChI=1S/C29H35N7/c1-33(2)27-15-13-26(14-16-27)28(29-30-31-32-36(29)18-17-24-9-5-3-6-10-24)35-21-19-34(20-22-35)23-25-11-7-4-8-12-25/h3-16,28H,17-23H2,1-2H3
RRDLEUOYKXRXMV-UHFFFAOYSA-N
CSID:2461627, http://www.chemspider.com/Chemical-Structure.2461627.html (accessed 12:25, Jun 17, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.94 (Adapted Stein & Brown method) Melting Pt (deg C): 260.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-013 (Modified Grain method) Subcooled liquid VP: 6.57E-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): 3.51 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.218 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.178E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -15.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2133 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3396 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2301 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8522 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.9974 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): 8.76E-009 Pa (6.57E-011 mm Hg) Log Koa (Koawin est ): 19.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 342 Octanol/air (Koa) model: 2.74E+006 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 = 406.2916 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.955 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 : 1.77E+008 Log Koc: 8.248 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 = 2.397 (BCF = 249.6) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 2.3E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.587E+013 hours (2.328E+012 days) Half-Life from Model Lake : 6.095E+014 hours (2.539E+013 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 9.31e-007 0.632 1000 Water 4.03 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 1.82 3.89e+004 0 Persistence Time: 8.13e+003 hr
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