2-{3,5-Dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-methyl-2H-tetrazole
Cc1cc(cc(c1OCCCc2cc(no2)C)C)n3nc(nn3)C
InChI=1S/C17H21N5O2/c1-11-8-15(22-19-14(4)18-21-22)9-12(2)17(11)23-7-5-6-16-10-13(3)20-24-16/h8-10H,5-7H2,1-4H3
DRCNRTRGWUYJBH-UHFFFAOYSA-N
CSID:395036, http://www.chemspider.com/Chemical-Structure.395036.html (accessed 22:40, Mar 28, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.40 (Adapted Stein & Brown method) Melting Pt (deg C): 188.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-008 (Modified Grain method) Subcooled liquid VP: 5.7E-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): 11.35 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.971 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.251E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -10.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9969 Biowin2 (Non-Linear Model) : 0.9705 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0433 (months ) Biowin4 (Primary Survey Model) : 3.1099 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1670 Biowin6 (MITI Non-Linear Model): 0.0363 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8291 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): 7.6E-005 Pa (5.7E-007 mm Hg) Log Koa (Koawin est ): 14.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0395 Octanol/air (Koa) model: 47.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.588 Mackay model : 0.759 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.9829 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.395 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.283E+006 Log Koc: 6.108 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 = 1.890 (BCF = 77.66) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 2.92E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.628E+009 hours (1.512E+008 days) Half-Life from Model Lake : 3.958E+010 hours (1.649E+009 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 4.22e-006 2.79 1000 Water 9.49 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.574 1.3e+004 0 Persistence Time: 2.8e+003 hr
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