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4-Bromo-N-methyl-1-(4-methylphenyl)-1H-pyrazole-5-carboxamide
Cc1ccc(cc1)n2c(c(cn2)Br)C(=O)NC
InChI=1S/C12H12BrN3O/c1-8-3-5-9(6-4-8)16-11(12(17)14-2)10(13)7-15-16/h3-7H,1-2H3,(H,14,17)
STHWVJYLUPJENK-UHFFFAOYSA-N
CSID:1225432, http://www.chemspider.com/Chemical-Structure.1225432.html (accessed 06:07, Jun 1, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.57 (Adapted Stein & Brown method) Melting Pt (deg C): 182.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-008 (Modified Grain method) Subcooled liquid VP: 1.12E-006 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): 29.12 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1158.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.32E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.389E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -12.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7620 Biowin2 (Non-Linear Model) : 0.6040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2841 (weeks-months) Biowin4 (Primary Survey Model) : 3.4067 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2134 Biowin6 (MITI Non-Linear Model): 0.0659 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6603 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): 0.000149 Pa (1.12E-006 mm Hg) Log Koa (Koawin est ): 15.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0201 Octanol/air (Koa) model: 1.46E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.42 Mackay model : 0.616 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.0566 E-12 cm3/molecule-sec Half-Life = 0.356 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.270 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 454.2 Log Koc: 2.657 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 = 1.697 (BCF = 49.83) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 5.32E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.887E+011 hours (7.865E+009 days) Half-Life from Model Lake : 2.059E+012 hours (8.58E+010 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 7.99e-008 8.54 1000 Water 12.5 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.364 8.1e+003 0 Persistence Time: 1.8e+003 hr
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