Try beta.chemspider
4-[5-(3,4-Dimethoxyphenyl)-2H-tetrazol-2-yl]piperidine
COc1ccc(cc1OC)c2nnn(n2)C3CCNCC3
InChI=1S/C14H19N5O2/c1-20-12-4-3-10(9-13(12)21-2)14-16-18-19(17-14)11-5-7-15-8-6-11/h3-4,9,11,15H,5-8H2,1-2H3
RCJOSCIHXIXEGO-UHFFFAOYSA-N
CSID:4095195, http://www.chemspider.com/Chemical-Structure.4095195.html (accessed 13:42, May 2, 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) = 0.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.55 (Adapted Stein & Brown method) Melting Pt (deg C): 181.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-008 (Modified Grain method) Subcooled liquid VP: 1.33E-006 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): 3.964e+004 log Kow used: 0.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48579 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.17E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.016E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.66 (KowWin est) Log Kaw used: -10.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0274 Biowin2 (Non-Linear Model) : 0.9891 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4680 (weeks-months) Biowin4 (Primary Survey Model) : 3.6278 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3919 Biowin6 (MITI Non-Linear Model): 0.0953 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4834 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): 0.000177 Pa (1.33E-006 mm Hg) Log Koa (Koawin est ): 11.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0169 Octanol/air (Koa) model: 0.0336 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.379 Mackay model : 0.575 Octanol/air (Koa) model: 0.729 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.2768 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.033 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.737E+004 Log Koc: 4.573 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 = 0.500 (BCF = 3.162) log Kow used: 0.66 (estimated) Volatilization from Water: Henry LC: 8.17E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.219E+009 hours (5.079E+007 days) Half-Life from Model Lake : 1.33E+010 hours (5.541E+008 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.07 1000 Water 43.5 900 1000 Soil 56.4 1.8e+003 1000 Sediment 0.0874 8.1e+003 0 Persistence Time: 1.01e+003 hr
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