Try beta.chemspider
1-(3,4-Dichlorophenyl)-N-(4-fluorophenyl)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
Cn1cccc1c2cc(n(n2)c3ccc(c(c3)Cl)Cl)C(=O)Nc4ccc(cc4)F
InChI=1S/C21H15Cl2FN4O/c1-27-10-2-3-19(27)18-12-20(21(29)25-14-6-4-13(24)5-7-14)28(26-18)15-8-9-16(22)17(23)11-15/h2-12H,1H3,(H,25,29)
NVTFVARVRGPIMY-UHFFFAOYSA-N
CSID:2897001, http://www.chemspider.com/Chemical-Structure.2897001.html (accessed 12:45, May 11, 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.07 (Adapted Stein & Brown method) Melting Pt (deg C): 259.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-013 (Modified Grain method) Subcooled liquid VP: 6.92E-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): 0.01996 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.059369 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.38E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.292E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -15.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4215 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3762 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1166 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3178 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6656 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): 9.23E-009 Pa (6.92E-011 mm Hg) Log Koa (Koawin est ): 21.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 325 Octanol/air (Koa) model: 8.09E+008 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 = 200.1360 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 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 : 1.208E+005 Log Koc: 5.082 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 = 3.811 (BCF = 6474) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 5.38E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.255E+014 hours (9.395E+012 days) Half-Life from Model Lake : 2.46E+015 hours (1.025E+014 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 1.35e-007 1.28 1000 Water 1.37 4.32e+003 1000 Soil 63 8.64e+003 1000 Sediment 35.6 3.89e+004 0 Persistence Time: 1.25e+004 hr
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