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1-Cyclohexyl-5-[(4-methylphenyl)(1-pyrrolidinyl)methyl]-1H-tetrazole
Cc1ccc(cc1)C(c2nnnn2C3CCCCC3)N4CCCC4
InChI=1S/C19H27N5/c1-15-9-11-16(12-10-15)18(23-13-5-6-14-23)19-20-21-22-24(19)17-7-3-2-4-8-17/h9-12,17-18H,2-8,13-14H2,1H3
KETGJTKGCALCFM-UHFFFAOYSA-N
CSID:2425064, http://www.chemspider.com/Chemical-Structure.2425064.html (accessed 20:40, Apr 25, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.10 (Adapted Stein & Brown method) Melting Pt (deg C): 182.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-008 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 31.41 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 325.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.98E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.354E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -7.435 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4420 Biowin2 (Non-Linear Model) : 0.0370 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1503 (months ) Biowin4 (Primary Survey Model) : 3.0216 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0864 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9998 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): 0.000145 Pa (1.09E-006 mm Hg) Log Koa (Koawin est ): 11.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0206 Octanol/air (Koa) model: 0.0733 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.427 Mackay model : 0.623 Octanol/air (Koa) model: 0.854 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.0252 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.106 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.461E+006 Log Koc: 6.539 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 = 2.411 (BCF = 257.5) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 8.98E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.176E+006 hours (4.901E+004 days) Half-Life from Model Lake : 1.283E+007 hours (5.346E+005 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 0.00729 2.21 1000 Water 9.02 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 2.98 1.3e+004 0 Persistence Time: 2.69e+003 hr
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