2,2-Dichloro-N-{1,3-dihydroxy-1-[4-(methylsulfonyl)phenyl]-2-propanyl}acetamide
CS(=O)(=O)c1ccc(cc1)C(C(CO)NC(=O)C(Cl)Cl)O
InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)
OTVAEFIXJLOWRX-UHFFFAOYSA-N
CSID:5240, http://www.chemspider.com/Chemical-Structure.5240.html (accessed 05:24, Jun 8, 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) = -0.33 Log Kow (Exper. database match) = -0.27 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.22 (Adapted Stein & Brown method) Melting Pt (deg C): 234.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.18E-014 (Modified Grain method) MP (exp database): 165.3 deg C Subcooled liquid VP: 2E-012 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): 9660 log Kow used: -0.27 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.484E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.27 (exp database) Log Kaw used: -17.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8828 Biowin2 (Non-Linear Model) : 0.3040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3313 (weeks-months) Biowin4 (Primary Survey Model) : 3.5969 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0751 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2295 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): 2.67E-010 Pa (2E-012 mm Hg) Log Koa (Koawin est ): 16.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E+004 Octanol/air (Koa) model: 2.4E+004 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 = 32.4461 E-12 cm3/molecule-sec Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.956 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -0.27 (expkow database) Volatilization from Water: Henry LC: 1.34E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.246E+015 hours (3.436E+014 days) Half-Life from Model Lake : 8.996E+016 hours (3.748E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2e-007 7.91 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 977 hr
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