Try beta.chemspider
1-(4-Methoxyphenyl)-2-({4-methyl-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone
Cn1c(nnc1SCC(=O)c2ccc(cc2)OC)COc3ccc4c(c3)CCCC4
InChI=1S/C23H25N3O3S/c1-26-22(14-29-20-12-7-16-5-3-4-6-18(16)13-20)24-25-23(26)30-15-21(27)17-8-10-19(28-2)11-9-17/h7-13H,3-6,14-15H2,1-2H3
HRBHDFUBTOGCDA-UHFFFAOYSA-N
CSID:4996355, http://www.chemspider.com/Chemical-Structure.4996355.html (accessed 05:05, May 5, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.81 (Adapted Stein & Brown method) Melting Pt (deg C): 232.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-011 (Modified Grain method) Subcooled liquid VP: 2.23E-009 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): 0.2262 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9403 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.79E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.203E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -10.398 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3373 Biowin2 (Non-Linear Model) : 0.0096 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1739 (months ) Biowin4 (Primary Survey Model) : 3.2818 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1085 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8579 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): 2.97E-007 Pa (2.23E-009 mm Hg) Log Koa (Koawin est ): 15.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.1 Octanol/air (Koa) model: 287 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 294.8860 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.116 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.443750 E-17 cm3/molecule-sec Half-Life = 0.100 Days (at 7E11 mol/cm3) Half-Life = 2.403 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.079E+005 Log Koc: 5.033 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 = 2.053 (BCF = 113) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 9.79E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.231E+009 hours (5.128E+007 days) Half-Life from Model Lake : 1.343E+010 hours (5.594E+008 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 0.0022 0.639 1000 Water 7.78 1.44e+003 1000 Soil 80.9 2.88e+003 1000 Sediment 11.4 1.3e+004 0 Persistence Time: 2.92e+003 hr
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