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4-{[1-(4-Methoxybenzyl)-1H-tetrazol-5-yl](4-methyl-1-piperidinyl)methyl}-N,N-dimethylaniline
CC1CCN(CC1)C(c2ccc(cc2)N(C)C)c3nnnn3Cc4ccc(cc4)OC
InChI=1S/C24H32N6O/c1-18-13-15-29(16-14-18)23(20-7-9-21(10-8-20)28(2)3)24-25-26-27-30(24)17-19-5-11-22(31-4)12-6-19/h5-12,18,23H,13-17H2,1-4H3
BTPQTSPIWSLFSF-UHFFFAOYSA-N
CSID:566470, http://www.chemspider.com/Chemical-Structure.566470.html (accessed 03:38, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.51 (Adapted Stein & Brown method) Melting Pt (deg C): 224.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-011 (Modified Grain method) Subcooled liquid VP: 6.55E-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): 7.353 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 67.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.635E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -11.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.711 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2687 Biowin2 (Non-Linear Model) : 0.0057 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7021 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7421 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4202 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6322 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): 8.73E-007 Pa (6.55E-009 mm Hg) Log Koa (Koawin est ): 15.711 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.44 Octanol/air (Koa) model: 1.26E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 315.6317 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.399 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.824E+006 Log Koc: 6.582 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 = 2.455 (BCF = 285.4) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 5.99E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.004E+010 hours (8.352E+008 days) Half-Life from Model Lake : 2.187E+011 hours (9.111E+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 2e-005 0.813 1000 Water 3.96 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 2.21 3.89e+004 0 Persistence Time: 8.18e+003 hr
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