1-[4-(4-Bromophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-(2,4-difluorophenyl)urea
Cn1c(c(c(n1)C(F)(F)F)c2ccc(cc2)Br)NC(=O)Nc3ccc(cc3F)F
InChI=1S/C18H12BrF5N4O/c1-28-16(26-17(29)25-13-7-6-11(20)8-12(13)21)14(15(27-28)18(22,23)24)9-2-4-10(19)5-3-9/h2-8H,1H3,(H2,25,26,29)
YDMCNKUCKHWGIM-UHFFFAOYSA-N
CSID:2088535, http://www.chemspider.com/Chemical-Structure.2088535.html (accessed 13:40, Dec 10, 2023)
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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.23 (Adapted Stein & Brown method) Melting Pt (deg C): 218.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-010 (Modified Grain method) Subcooled liquid VP: 1.27E-008 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): 0.01705 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0021524 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.88E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.961E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -10.619 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.219 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.7294 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.6862 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7611 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3900 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0885 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): 1.69E-006 Pa (1.27E-008 mm Hg) Log Koa (Koawin est ): 16.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77 Octanol/air (Koa) model: 4.06E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.1192 E-12 cm3/molecule-sec Half-Life = 0.254 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.047 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.472E+005 Log Koc: 5.168 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 = 3.611 (BCF = 4085) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 5.88E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.171E+009 hours (9.044E+007 days) Half-Life from Model Lake : 2.368E+010 hours (9.866E+008 days) Removal In Wastewater Treatment: Total removal: 89.42 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.67 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 7.09e-005 6.09 1000 Water 1.79 4.32e+003 1000 Soil 68.5 8.64e+003 1000 Sediment 29.7 3.89e+004 0 Persistence Time: 1.15e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight