Try beta.chemspider
Methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc2ccc(cc2Cl)C(F)(F)F
InChI=1S/C15H9ClF3NO5/c1-24-14(21)10-7-9(3-4-12(10)20(22)23)25-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3
AHGMXAFUHVRQAD-UHFFFAOYSA-N
CSID:82745, http://www.chemspider.com/Chemical-Structure.82745.html (accessed 15:07, Apr 25, 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) = 4.47 Log Kow (Exper. database match) = 4.26 Exper. Ref: Nandihalli,UB et al. (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.87 (Adapted Stein & Brown method) Melting Pt (deg C): 166.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-007 (Modified Grain method) VP (exp database): 7.50E-08 mm Hg at 25 deg C Subcooled liquid VP: 1.89E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.4053 log Kow used: 4.26 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11523 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.025E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (exp database) Log Kaw used: -6.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1331 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5619 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0637 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0539 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0825 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): 0.000252 Pa (1.89E-006 mm Hg) Log Koa (Koawin est ): 10.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0119 Octanol/air (Koa) model: 0.00566 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.301 Mackay model : 0.488 Octanol/air (Koa) model: 0.312 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5394 E-12 cm3/molecule-sec Half-Life = 19.830 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.394 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.672E+004 Log Koc: 4.223 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.339E-001 L/mol-sec Kb Half-Life at pH 8: 59.908 days Kb Half-Life at pH 7: 1.640 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.580 (BCF = 380.4) log Kow used: 4.26 (expkow database) Volatilization from Water: Henry LC: 1.93E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.88E+004 hours (2450 days) Half-Life from Model Lake : 6.416E+005 hours (2.673E+004 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 0.0337 476 1000 Water 3.94 4.32e+003 1000 Soil 92.7 8.64e+003 1000 Sediment 3.31 3.89e+004 0 Persistence Time: 7.99e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight