Try beta.chemspider
2-(1-Cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl (2-chloro-6-fluorophenyl)acetate
Fc1cccc(Cl)c1CC(=O)OCC(=O)c2c(n(c(c2)C)C3CC3)C
InChI=1S/C19H19ClFNO3/c1-11-8-14(12(2)22(11)13-6-7-13)18(23)10-25-19(24)9-15-16(20)4-3-5-17(15)21/h3-5,8,13H,6-7,9-10H2,1-2H3
YWLWTCMOMDHCOM-UHFFFAOYSA-N
CSID:6030079, http://www.chemspider.com/Chemical-Structure.6030079.html (accessed 14:24, May 28, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.60 (Adapted Stein & Brown method) Melting Pt (deg C): 177.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-008 (Modified Grain method) Subcooled liquid VP: 1.32E-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): 0.2294 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1963 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.158E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -7.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0730 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6748 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1721 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2762 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2079 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): 0.000176 Pa (1.32E-006 mm Hg) Log Koa (Koawin est ): 12.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.017 Octanol/air (Koa) model: 1.88 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.381 Mackay model : 0.577 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.9486 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.845 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.479 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.419E+004 Log Koc: 4.384 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.349E+000 L/mol-sec Kb Half-Life at pH 8: 2.395 days Kb Half-Life at pH 7: 23.954 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.380 (BCF = 239.9) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 3.92E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.849E+006 hours (1.187E+005 days) Half-Life from Model Lake : 3.108E+007 hours (1.295E+006 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 0.000925 1.69 1000 Water 2.84 4.32e+003 1000 Soil 80.3 8.64e+003 1000 Sediment 16.8 3.89e+004 0 Persistence Time: 9.29e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight