Try beta.chemspider
N-(5-Methyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide
Cc1nnc(s1)NC(=O)COc2cc(c(cc2Cl)Cl)Cl
InChI=1S/C11H8Cl3N3O2S/c1-5-16-17-11(20-5)15-10(18)4-19-9-3-7(13)6(12)2-8(9)14/h2-3H,4H2,1H3,(H,15,17,18)
XRRWHGYPFZPXMW-UHFFFAOYSA-N
CSID:11699669, http://www.chemspider.com/Chemical-Structure.11699669.html (accessed 06:02, May 3, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.78 (Adapted Stein & Brown method) Melting Pt (deg C): 218.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-010 (Modified Grain method) Subcooled liquid VP: 1.3E-008 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): 6.64 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.352 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.826E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -11.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4291 Biowin2 (Non-Linear Model) : 0.0739 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6129 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0570 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1108 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2972 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): 1.73E-006 Pa (1.3E-008 mm Hg) Log Koa (Koawin est ): 15.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73 Octanol/air (Koa) model: 705 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.3986 E-12 cm3/molecule-sec Half-Life = 1.672 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.059 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 283.9 Log Koc: 2.453 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 = 1.964 (BCF = 91.94) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 2.46E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.469E+010 hours (1.862E+009 days) Half-Life from Model Lake : 4.876E+011 hours (2.031E+010 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 4.41e-006 40.1 1000 Water 4.91 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.477 3.89e+004 0 Persistence Time: 7.52e+003 hr
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