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2-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol
CCc1cc(c(cc1OC)O)c2c(c[nH]n2)c3ccc4c(c3)OCCO4
InChI=1S/C20H20N2O4/c1-3-12-8-14(16(23)10-18(12)24-2)20-15(11-21-22-20)13-4-5-17-19(9-13)26-7-6-25-17/h4-5,8-11,23H,3,6-7H2,1-2H3,(H,21,22)
DKYDTFCHFHKRQH-UHFFFAOYSA-N
CSID:10392121, http://www.chemspider.com/Chemical-Structure.10392121.html (accessed 07:44, Apr 24, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.66 (Adapted Stein & Brown method) Melting Pt (deg C): 241.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-013 (Modified Grain method) Subcooled liquid VP: 6.96E-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): 5.089 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4263 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.888E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -14.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1460 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2276 (months ) Biowin4 (Primary Survey Model) : 3.5418 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3476 Biowin6 (MITI Non-Linear Model): 0.1108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3573 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): 9.28E-009 Pa (6.96E-011 mm Hg) Log Koa (Koawin est ): 18.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 323 Octanol/air (Koa) model: 4.91E+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 = 216.0865 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.594 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.345E+005 Log Koc: 5.129 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 = 2.592 (BCF = 390.7) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 2.33E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.717E+012 hours (1.965E+011 days) Half-Life from Model Lake : 5.146E+013 hours (2.144E+012 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 2.18e-005 1.19 1000 Water 8.1 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.77 1.3e+004 0 Persistence Time: 3e+003 hr
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