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4-[3-(Methoxymethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
CN(C)c1ccc(cc1)c2nn3c(nnc3s2)COC
InChI=1S/C13H15N5OS/c1-17(2)10-6-4-9(5-7-10)12-16-18-11(8-19-3)14-15-13(18)20-12/h4-7H,8H2,1-3H3
NFADNMCBVKYCHN-UHFFFAOYSA-N
CSID:4975715, http://www.chemspider.com/Chemical-Structure.4975715.html (accessed 12:44, May 15, 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) = 1.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.41 (Adapted Stein & Brown method) Melting Pt (deg C): 192.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.58E-009 (Modified Grain method) Subcooled liquid VP: 3.22E-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): 537 log Kow used: 1.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10502 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.956E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (KowWin est) Log Kaw used: -11.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0572 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2963 (weeks-months) Biowin4 (Primary Survey Model) : 3.1325 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2537 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1238 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): 4.29E-005 Pa (3.22E-007 mm Hg) Log Koa (Koawin est ): 13.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0699 Octanol/air (Koa) model: 8.55 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.716 Mackay model : 0.848 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.6250 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 330.3 Log Koc: 2.519 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 = 0.581 (BCF = 3.812) log Kow used: 1.66 (estimated) Volatilization from Water: Henry LC: 3.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.103E+010 hours (1.293E+009 days) Half-Life from Model Lake : 3.385E+011 hours (1.41E+010 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 1.58e-006 1.15 1000 Water 29.7 900 1000 Soil 70.2 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.26e+003 hr
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