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1-Ethyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1H-pyrazole-4-carboxamide
CCn1cc(c(n1)C)C(=O)NCCc2c([nH]c3c2cc(cc3)OC)C
InChI=1S/C19H24N4O2/c1-5-23-11-17(13(3)22-23)19(24)20-9-8-15-12(2)21-18-7-6-14(25-4)10-16(15)18/h6-7,10-11,21H,5,8-9H2,1-4H3,(H,20,24)
IOSCJYYJJBILEJ-UHFFFAOYSA-N
CSID:525486, http://www.chemspider.com/Chemical-Structure.525486.html (accessed 04:09, Apr 26, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.68 (Adapted Stein & Brown method) Melting Pt (deg C): 236.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.36E-012 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 4.489 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5947 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.344E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -14.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.049 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0915 Biowin2 (Non-Linear Model) : 0.9922 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1100 (months ) Biowin4 (Primary Survey Model) : 3.4335 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1810 Biowin6 (MITI Non-Linear Model): 0.0382 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9080 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): 1.87E-007 Pa (1.4E-009 mm Hg) Log Koa (Koawin est ): 18.049 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.1 Octanol/air (Koa) model: 2.75E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.1631 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.553 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 : 1.221E+004 Log Koc: 4.087 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 = 2.183 (BCF = 152.4) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 1.2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.002E+012 hours (3.751E+011 days) Half-Life from Model Lake : 9.821E+013 hours (4.092E+012 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 1.11 1000 Water 8.82 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.39 1.3e+004 0 Persistence Time: 2.88e+003 hr
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