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N-[(1-Cyclohexyl-1H-tetrazol-5-yl)methyl]-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]cyclopentanamine
Cc1ccc2c(c1)cc(c3n2nnn3)CN(Cc4nnnn4C5CCCCC5)C6CCCC6
InChI=1S/C24H31N9/c1-17-11-12-22-18(13-17)14-19(24-26-28-30-33(22)24)15-31(20-7-5-6-8-20)16-23-25-27-29-32(23)21-9-3-2-4-10-21/h11-14,20-21H,2-10,15-16H2,1H3
GMGAMTJDSAWJRV-UHFFFAOYSA-N
CSID:1206067, http://www.chemspider.com/Chemical-Structure.1206067.html (accessed 06:20, Jul 15, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.42 (Adapted Stein & Brown method) Melting Pt (deg C): 260.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-013 (Modified Grain method) Subcooled liquid VP: 6.38E-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): 1.031 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.268 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.667E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -14.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.973 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3848 Biowin2 (Non-Linear Model) : 0.0069 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8849 (months ) Biowin4 (Primary Survey Model) : 2.8484 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5329 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0082 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): 8.51E-009 Pa (6.38E-011 mm Hg) Log Koa (Koawin est ): 17.973 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 353 Octanol/air (Koa) model: 2.31E+005 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 = 138.1881 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.929 Hrs 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 : 1.578E+008 Log Koc: 8.198 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 = 2.082 (BCF = 120.8) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 1.06E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.166E+013 hours (4.858E+011 days) Half-Life from Model Lake : 1.272E+014 hours (5.3E+012 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 1.26e-005 1.86 1000 Water 9.01 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1.02 1.3e+004 0 Persistence Time: 2.85e+003 hr
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