1-(2-Chloro-6-fluorophenyl)-1H-pyrrole
Fc1c(c(Cl)ccc1)n2cccc2 CopyCopied
InChI=1S/C10H7ClFN/c11-8-4-3-5-9(12)10(8)13-6-1-2-7-13/h1-7H CopyCopied
YXOOCAWWKFZOIG-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
1-(2-chloro-6-fluorophenyl)-1H-pyrrole
ZINC00139290 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 272.08 (Adapted Stein & Brown method) Melting Pt (deg C): 64.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00364 (Modified Grain method) Subcooled liquid VP: 0.00848 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): 48.39 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 56.401 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-008 atm-m3/mole Group Method: 2.45E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.936E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -5.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3380 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1533 (months ) Biowin4 (Primary Survey Model) : 3.4136 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2112 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2342 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): 1.13 Pa (0.00848 mm Hg) Log Koa (Koawin est ): 9.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.65E-006 Octanol/air (Koa) model: 0.000652 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.58E-005 Mackay model : 0.000212 Octanol/air (Koa) model: 0.0495 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.2274 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.154 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000154 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9263 Log Koc: 3.967 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 = 1.986 (BCF = 96.72) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 2.45E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 335.7 hours (13.99 days) Half-Life from Model Lake : 3779 hours (157.5 days) Removal In Wastewater Treatment: Total removal: 12.92 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 percent Total to Air: 0.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0692 2.31 1000 Water 14.4 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 1.21 1.3e+004 0 Persistence Time: 1.58e+003 hr
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