4,4'-Methylenebis(1,2,4-thiadiazinane) 1,1,1',1'-tetraoxide
C1CS(=O)(=O)NCN1CN2CCS(=O)(=O)NC2
InChI=1S/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14,15)9-6-11/h8-9H,1-7H2
AJKIRUJIDFJUKJ-UHFFFAOYSA-N
CSID:27486, http://www.chemspider.com/Chemical-Structure.27486.html (accessed 15:52, May 30, 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) = -3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.67 (Adapted Stein & Brown method) Melting Pt (deg C): 189.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-008 (Modified Grain method) MP (exp database): 156 deg C Subcooled liquid VP: 4.73E-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): 1e+006 log Kow used: -3.86 (estimated) 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: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.42E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.119E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.86 (KowWin est) Log Kaw used: -7.743 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.883 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2017 Biowin2 (Non-Linear Model) : 0.0042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0612 (months ) Biowin4 (Primary Survey Model) : 2.8615 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1357 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0077 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): 6.31E-005 Pa (4.73E-007 mm Hg) Log Koa (Koawin est ): 3.883 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0476 Octanol/air (Koa) model: 1.87E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.632 Mackay model : 0.792 Octanol/air (Koa) model: 1.5E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 413.6346 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.618 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 102.6 Log Koc: 2.011 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: -3.86 (estimated) Volatilization from Water: Henry LC: 4.42E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.234E+006 hours (9.307E+004 days) Half-Life from Model Lake : 2.437E+007 hours (1.015E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.00817 0.621 1000 Water 50.8 1.44e+003 1000 Soil 49.1 2.88e+003 1000 Sediment 0.0987 1.3e+004 0 Persistence Time: 1.04e+003 hr
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