Try beta.chemspider
N-{5-[3-(2,4-Dichlorophenoxy)propyl]-1,3,4-thiadiazol-2-yl}acetamide
CC(=O)Nc1nnc(s1)CCCOc2ccc(cc2Cl)Cl
InChI=1S/C13H13Cl2N3O2S/c1-8(19)16-13-18-17-12(21-13)3-2-6-20-11-5-4-9(14)7-10(11)15/h4-5,7H,2-3,6H2,1H3,(H,16,18,19)
ZDGNGWGSIXXWQG-UHFFFAOYSA-N
CSID:1511217, http://www.chemspider.com/Chemical-Structure.1511217.html (accessed 00:59, Jul 7, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.29 (Adapted Stein & Brown method) Melting Pt (deg C): 220.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.1E-011 (Modified Grain method) Subcooled liquid VP: 1E-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): 9.74 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.213 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.25E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.789E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -12.472 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.782 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6146 Biowin2 (Non-Linear Model) : 0.3960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8337 (months ) Biowin4 (Primary Survey Model) : 3.2315 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0845 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7940 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): 1.33E-006 Pa (1E-008 mm Hg) Log Koa (Koawin est ): 15.782 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25 Octanol/air (Koa) model: 1.49E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.8127 E-12 cm3/molecule-sec Half-Life = 0.722 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.665 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 584.1 Log Koc: 2.766 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 = 1.848 (BCF = 70.51) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 8.25E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.321E+011 hours (5.502E+009 days) Half-Life from Model Lake : 1.441E+012 hours (6.002E+010 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 5.25e-006 17.3 1000 Water 9.61 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.513 1.3e+004 0 Persistence Time: 2.79e+003 hr
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