Try beta.chemspider
2-{[1-(2-Methyl-2-butanyl)-1H-tetrazol-5-yl](phenyl)methyl}-1,2,3,4-tetrahydroisoquinoline
CCC(C)(C)n1c(nnn1)C(c2ccccc2)N3CCc4ccccc4C3
InChI=1S/C22H27N5/c1-4-22(2,3)27-21(23-24-25-27)20(18-11-6-5-7-12-18)26-15-14-17-10-8-9-13-19(17)16-26/h5-13,20H,4,14-16H2,1-3H3
HHEQFZZYJGMPDN-UHFFFAOYSA-N
CSID:2452739, http://www.chemspider.com/Chemical-Structure.2452739.html (accessed 13:05, May 21, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.62 (Adapted Stein & Brown method) Melting Pt (deg C): 197.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-009 (Modified Grain method) Subcooled liquid VP: 1.79E-007 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): 16.08 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.469 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.075E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -8.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3690 Biowin2 (Non-Linear Model) : 0.0243 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8806 (months ) Biowin4 (Primary Survey Model) : 2.8211 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3573 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6425 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): 2.39E-005 Pa (1.79E-007 mm Hg) Log Koa (Koawin est ): 12.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.126 Octanol/air (Koa) model: 1.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.82 Mackay model : 0.91 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.9777 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.097 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.642E+007 Log Koc: 7.215 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 = 2.477 (BCF = 300.2) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 7.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.583E+007 hours (6.598E+005 days) Half-Life from Model Lake : 1.727E+008 hours (7.198E+006 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 0.00232 2.19 1000 Water 8.5 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 3.5 1.3e+004 0 Persistence Time: 2.87e+003 hr
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