Try beta.chemspider
N-{3-Chloro-4-[5-(hydroxymethyl)-2-furyl]phenyl}-2-(2,4-dichlorophenoxy)acetamide
c1cc(c(cc1NC(=O)COc2ccc(cc2Cl)Cl)Cl)c3ccc(o3)CO
InChI=1S/C19H14Cl3NO4/c20-11-1-5-18(16(22)7-11)26-10-19(25)23-12-2-4-14(15(21)8-12)17-6-3-13(9-24)27-17/h1-8,24H,9-10H2,(H,23,25)
VMMGZJYOJZKXEW-UHFFFAOYSA-N
CSID:21273611, http://www.chemspider.com/Chemical-Structure.21273611.html (accessed 16:57, May 10, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.37 (Adapted Stein & Brown method) Melting Pt (deg C): 255.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.46E-016 (Modified Grain method) Subcooled liquid VP: 2.75E-013 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): 0.1171 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.8221 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.056E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -14.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4979 Biowin2 (Non-Linear Model) : 0.0457 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6841 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1481 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0037 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3726 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): 3.67E-011 Pa (2.75E-013 mm Hg) Log Koa (Koawin est ): 18.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.18E+004 Octanol/air (Koa) model: 2.41E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.1064 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.623 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5782 Log Koc: 3.762 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 = 2.483 (BCF = 304.2) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 2.38E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.082E+012 hours (2.117E+011 days) Half-Life from Model Lake : 5.543E+013 hours (2.31E+012 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.00178 3.24 1000 Water 3.04 4.32e+003 1000 Soil 82.8 8.64e+003 1000 Sediment 14.1 3.89e+004 0 Persistence Time: 9.01e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight