4-Bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
CCOCn1c(c(c(c1C(F)(F)F)Br)C#N)c2ccc(cc2)Cl
InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3
CWFOCCVIPCEQCK-UHFFFAOYSA-N
CSID:82875, http://www.chemspider.com/Chemical-Structure.82875.html (accessed 12:31, Mar 19, 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) = 5.51 Log Kow (Exper. database match) = 4.83 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.89 (Adapted Stein & Brown method) Melting Pt (deg C): 171.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-007 (Modified Grain method) MP (exp database): 100.5 deg C Subcooled liquid VP: 2.43E-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): 0.1119 log Kow used: 4.83 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.059845 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.73E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.142E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (exp database) Log Kaw used: -6.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.460 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3001 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3518 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5915 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0702 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2328 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): 0.000324 Pa (2.43E-006 mm Hg) Log Koa (Koawin est ): 11.460 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00926 Octanol/air (Koa) model: 0.0708 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.251 Mackay model : 0.426 Octanol/air (Koa) model: 0.85 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.5272 E-12 cm3/molecule-sec Half-Life = 0.791 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.488 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.338 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.416E+004 Log Koc: 4.383 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 = 3.019 (BCF = 1045) log Kow used: 4.83 (expkow database) Volatilization from Water: Henry LC: 5.73E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.063E+005 hours (8596 days) Half-Life from Model Lake : 2.251E+006 hours (9.378E+004 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.00851 19 1000 Water 3.28 4.32e+003 1000 Soil 85.8 8.64e+003 1000 Sediment 10.9 3.89e+004 0 Persistence Time: 8.7e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight