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4-Chloro-2,5-difluoro-N-methoxy-N-methylbenzamide
Fc1cc(C(=O)N(OC)C)c(F)cc1Cl
InChI=1S/C9H8ClF2NO2/c1-13(15-2)9(14)5-3-8(12)6(10)4-7(5)11/h3-4H,1-2H3
LREQYXSTAPMFMH-UHFFFAOYSA-N
CSID:9508752, http://www.chemspider.com/Chemical-Structure.9508752.html (accessed 03:48, Jul 4, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 296.32 (Adapted Stein & Brown method) Melting Pt (deg C): 81.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000678 (Modified Grain method) Subcooled liquid VP: 0.00237 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): 141.5 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 980.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.485E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -6.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1670 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6580 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3694 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0694 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0838 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): 0.316 Pa (0.00237 mm Hg) Log Koa (Koawin est ): 9.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.49E-006 Octanol/air (Koa) model: 0.000955 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000343 Mackay model : 0.000759 Octanol/air (Koa) model: 0.071 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.1107 E-12 cm3/molecule-sec Half-Life = 0.664 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.967 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000551 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1010 Log Koc: 3.005 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 = 1.376 (BCF = 23.75) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 3.15E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.853E+005 hours (1.189E+004 days) Half-Life from Model Lake : 3.113E+006 hours (1.297E+005 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 0.00759 15.9 1000 Water 9.64 4.32e+003 1000 Soil 90.2 8.64e+003 1000 Sediment 0.132 3.89e+004 0 Persistence Time: 5.31e+003 hr
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