Try beta.chemspider
1-Benzyl-N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-(2-methyl-2-propanyl)-1H-pyrazole-5-carboxamide
CC(C)(C)c1cc(n(n1)Cc2ccccc2)C(=O)NCc3cc(cc4c3OCOC4)F
InChI=1S/C24H26FN3O3/c1-24(2,3)21-11-20(28(27-21)13-16-7-5-4-6-8-16)23(29)26-12-17-9-19(25)10-18-14-30-15-31-22(17)18/h4-11H,12-15H2,1-3H3,(H,26,29)
WQUWJGSZRHXIBN-UHFFFAOYSA-N
CSID:2090033, http://www.chemspider.com/Chemical-Structure.2090033.html (accessed 14:14, Jun 16, 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) = 5.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.46 (Adapted Stein & Brown method) Melting Pt (deg C): 239.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.19E-012 (Modified Grain method) Subcooled liquid VP: 8.82E-010 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): 0.007212 log Kow used: 5.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.86598 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.245E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.11 (KowWin est) Log Kaw used: -13.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.097 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3257 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5430 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3730 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1474 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1839 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): 1.18E-007 Pa (8.82E-010 mm Hg) Log Koa (Koawin est ): 19.097 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.5 Octanol/air (Koa) model: 3.07E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.1566 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.207 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.655E+004 Log Koc: 4.219 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 = 3.236 (BCF = 1722) log Kow used: 5.11 (estimated) Volatilization from Water: Henry LC: 2.52E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.787E+012 hours (1.995E+011 days) Half-Life from Model Lake : 5.222E+013 hours (2.176E+012 days) Removal In Wastewater Treatment: Total removal: 80.90 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.20 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 5.67e-007 4.41 1000 Water 2.71 4.32e+003 1000 Soil 80.5 8.64e+003 1000 Sediment 16.7 3.89e+004 0 Persistence Time: 9.77e+003 hr
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