N-{3-[3-(1-Piperidinylmethyl)phenoxy]propyl}-1,2,5-thiadiazole-3,4-diamine 1-oxide
c1cc(cc(c1)OCCCNc2c(ns(=O)n2)N)CN3CCCCC3
InChI=1S/C17H25N5O2S/c18-16-17(21-25(23)20-16)19-8-5-11-24-15-7-4-6-14(12-15)13-22-9-2-1-3-10-22/h4,6-7,12H,1-3,5,8-11,13H2,(H2,18,20)(H,19,21)
DUPAVAVETJQPOR-UHFFFAOYSA-N
CSID:14286766, http://www.chemspider.com/Chemical-Structure.14286766.html (accessed 14:33, Jun 4, 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) = -0.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.28 (Adapted Stein & Brown method) Melting Pt (deg C): 222.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.54E-011 (Modified Grain method) Subcooled liquid VP: 8.39E-009 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): 445.9 log Kow used: -0.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5551.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.015E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.29 (KowWin est) Log Kaw used: -17.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.787 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5012 Biowin2 (Non-Linear Model) : 0.1065 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0830 (months ) Biowin4 (Primary Survey Model) : 3.1124 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0348 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9719 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): 1.12E-006 Pa (8.39E-009 mm Hg) Log Koa (Koawin est ): 16.787 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.68 Octanol/air (Koa) model: 1.5E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.4404 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.684 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.667E+004 Log Koc: 4.824 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: -0.29 (estimated) Volatilization from Water: Henry LC: 2.05E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.445E+015 hours (2.269E+014 days) Half-Life from Model Lake : 5.94E+016 hours (2.475E+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 3.7e-010 0.99 1000 Water 49.1 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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