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5-(4-Butoxyphenyl)-2-(2,6-dichlorobenzyl)-2H-tetrazole
CCCCOc1ccc(cc1)c2nnn(n2)Cc3c(cccc3Cl)Cl
InChI=1S/C18H18Cl2N4O/c1-2-3-11-25-14-9-7-13(8-10-14)18-21-23-24(22-18)12-15-16(19)5-4-6-17(15)20/h4-10H,2-3,11-12H2,1H3
GEAXCMPRNGNKFW-UHFFFAOYSA-N
CSID:2418158, http://www.chemspider.com/Chemical-Structure.2418158.html (accessed 11:21, Jun 10, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.36 (Adapted Stein & Brown method) Melting Pt (deg C): 204.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.02E-010 (Modified Grain method) Subcooled liquid VP: 7.22E-008 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): 0.1308 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1242 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.14E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.423E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -6.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4434 Biowin2 (Non-Linear Model) : 0.0922 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1925 (months ) Biowin4 (Primary Survey Model) : 3.3189 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0522 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7851 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): 9.63E-006 Pa (7.22E-008 mm Hg) Log Koa (Koawin est ): 11.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.312 Octanol/air (Koa) model: 0.186 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.918 Mackay model : 0.961 Octanol/air (Koa) model: 0.937 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.9905 E-12 cm3/molecule-sec Half-Life = 0.357 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.280 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.823E+006 Log Koc: 6.451 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 = 3.366 (BCF = 2323) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 6.14E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.852E+005 hours (7717 days) Half-Life from Model Lake : 2.021E+006 hours (8.42E+004 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.0774 8.56 1000 Water 6.04 1.44e+003 1000 Soil 60.4 2.88e+003 1000 Sediment 33.4 1.3e+004 0 Persistence Time: 3.03e+003 hr
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