N-(3,5-Dichlorophenyl)-2-hydroxy-2-methyl-3-butenamide
CC(C=C)(C(=O)Nc1cc(cc(c1)Cl)Cl)O
InChI=1S/C11H11Cl2NO2/c1-3-11(2,16)10(15)14-9-5-7(12)4-8(13)6-9/h3-6,16H,1H2,2H3,(H,14,15)
FBYYIBNYONAZCU-UHFFFAOYSA-N
CSID:103085, http://www.chemspider.com/Chemical-Structure.103085.html (accessed 21:35, Mar 23, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.96 (Adapted Stein & Brown method) Melting Pt (deg C): 161.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.4E-009 (Modified Grain method) Subcooled liquid VP: 1.86E-007 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): 62.87 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2158.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.21E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.029E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -7.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2851 Biowin2 (Non-Linear Model) : 0.0230 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9448 (months ) Biowin4 (Primary Survey Model) : 3.1938 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1885 Biowin6 (MITI Non-Linear Model): 0.0248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4570 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): 2.48E-005 Pa (1.86E-007 mm Hg) Log Koa (Koawin est ): 10.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.121 Octanol/air (Koa) model: 0.00581 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.814 Mackay model : 0.906 Octanol/air (Koa) model: 0.317 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.1148 E-12 cm3/molecule-sec Half-Life = 0.323 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.876 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.86 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.47 Log Koc: 1.423 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 = 1.571 (BCF = 37.26) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 9.21E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.025E+006 hours (4.272E+004 days) Half-Life from Model Lake : 1.118E+007 hours (4.66E+005 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 0.0253 7.39 1000 Water 11.6 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.259 1.3e+004 0 Persistence Time: 2.44e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight